4-[4-(aminomethyl)-3-methoxyphenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one;tert-butyl N-[[2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]benzonitrile;4-[3-methoxy-4-(2-methylsulfonylethyl)phenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one

C107H135F12N11O12S — CID 159810448

IUPAC4-[4-(aminomethyl)-3-methoxyphenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one;tert-butyl N-[[2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]benzonitrile;4-[3-methoxy-4-(2-methylsulfonylethyl)phenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one
SMILESCOc1cc(C(C)C(=O)CCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)ccc1C#N.COc1cc(C(C)C(=O)CCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)ccc1CCS(C)(=O)=O.COc1cc(C(C)C(=O)CCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)ccc1CN.COc1cc(C(C)C(=O)CCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C30H40F3N3O4.C27H35F3N2O4S.C25H32F3N3O2.C25H28F3N3O2/c1-19-13-15-36(16-14-19)27-21(10-12-26(35-27)30(31,32)33)9-11-24(37)20(2)22-7-8-23(25(17-22)39-6)18-34-28(38)40-29(3,4)5;1-18-11-14-32(15-12-18)26-21(8-10-25(31-26)27(28,29)30)7-9-23(33)19(2)22-6-5-20(24(17-22)36-3)13-16-37(4,34)35;2*1-16-10-12-31(13-11-16)24-18(7-9-23(30-24)25(26,27)28)6-8-21(32)17(2)19-4-5-20(15-29)22(14-19)33-3/h7-8,10,12,17,19-20H,9,11,13-16,18H2,1-6H3,(H,34,38);5-6,8,10,17-19H,7,9,11-16H2,1-4H3;4-5,7,9,14,16-17H,6,8,10-13,15,29H2,1-3H3;4-5,7,9,14,16-17H,6,8,10-13H2,1-3H3
InChIKeyNKYLTTMPTJCCDU-UHFFFAOYSA-N
MW2027.36 g/mol
LogP22.54
Rot. Bonds34

About 4-[4-(aminomethyl)-3-methoxyphenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one;tert-butyl N-[[2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]benzonitrile;4-[3-methoxy-4-(2-methylsulfonylethyl)phenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one

4-[4-(aminomethyl)-3-methoxyphenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one;tert-butyl N-[[2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]benzonitrile;4-[3-methoxy-4-(2-methylsulfonylethyl)phenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one (PubChem CID 159810448) has the molecular formula C107H135F12N11O12S and a molecular weight of 2027.36 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-3-methoxyphenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one;tert-butyl N-[[2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]benzonitrile;4-[3-methoxy-4-(2-methylsulfonylethyl)phenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one.

Molecular Properties

Compound Name4-[4-(aminomethyl)-3-methoxyphenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one;tert-butyl N-[[2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]benzonitrile;4-[3-methoxy-4-(2-methylsulfonylethyl)phenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one
PubChem CID159810448
Molecular FormulaC107H135F12N11O12S
Molecular Weight2027.36 g/mol
Exact Mass2025.98
IUPAC Name4-[4-(aminomethyl)-3-methoxyphenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one;tert-butyl N-[[2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]benzonitrile;4-[3-methoxy-4-(2-methylsulfonylethyl)phenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one
SMILESCOc1cc(C(C)C(=O)CCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)ccc1C#N.COc1cc(C(C)C(=O)CCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)ccc1CCS(C)(=O)=O.COc1cc(C(C)C(=O)CCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)ccc1CN.COc1cc(C(C)C(=O)CCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C30H40F3N3O4.C27H35F3N2O4S.C25H32F3N3O2.C25H28F3N3O2/c1-19-13-15-36(16-14-19)27-21(10-12-26(35-27)30(31,32)33)9-11-24(37)20(2)22-7-8-23(25(17-22)39-6)18-34-28(38)40-29(3,4)5;1-18-11-14-32(15-12-18)26-21(8-10-25(31-26)27(28,29)30)7-9-23(33)19(2)22-6-5-20(24(17-22)36-3)13-16-37(4,34)35;2*1-16-10-12-31(13-11-16)24-18(7-9-23(30-24)25(26,27)28)6-8-21(32)17(2)19-4-5-20(15-29)22(14-19)33-3/h7-8,10,12,17,19-20H,9,11,13-16,18H2,1-6H3,(H,34,38);5-6,8,10,17-19H,7,9,11-16H2,1-4H3;4-5,7,9,14,16-17H,6,8,10-13,15,29H2,1-3H3;4-5,7,9,14,16-17H,6,8,10-13H2,1-3H3
InChIKeyNKYLTTMPTJCCDU-UHFFFAOYSA-N
XLogP22.54
TPSA292.00 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds34
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002027.36
LogP ≤ 522.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze 4-[4-(aminomethyl)-3-methoxyphenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one;tert-butyl N-[[2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]benzonitrile;4-[3-methoxy-4-(2-methylsulfonylethyl)phenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-3-methoxyphenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one;tert-butyl N-[[2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]benzonitrile;4-[3-methoxy-4-(2-methylsulfonylethyl)phenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one?
The IUPAC name of 4-[4-(aminomethyl)-3-methoxyphenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one;tert-butyl N-[[2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]benzonitrile;4-[3-methoxy-4-(2-methylsulfonylethyl)phenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one (CID 159810448) is 4-[4-(aminomethyl)-3-methoxyphenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one;tert-butyl N-[[2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]benzonitrile;4-[3-methoxy-4-(2-methylsulfonylethyl)phenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one.
What is the SMILES notation for 4-[4-(aminomethyl)-3-methoxyphenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one;tert-butyl N-[[2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]benzonitrile;4-[3-methoxy-4-(2-methylsulfonylethyl)phenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one?
The canonical SMILES for 4-[4-(aminomethyl)-3-methoxyphenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one;tert-butyl N-[[2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]benzonitrile;4-[3-methoxy-4-(2-methylsulfonylethyl)phenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one is COc1cc(C(C)C(=O)CCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)ccc1C#N.COc1cc(C(C)C(=O)CCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)ccc1CCS(C)(=O)=O.COc1cc(C(C)C(=O)CCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)ccc1CN.COc1cc(C(C)C(=O)CCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of 4-[4-(aminomethyl)-3-methoxyphenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one;tert-butyl N-[[2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]benzonitrile;4-[3-methoxy-4-(2-methylsulfonylethyl)phenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one?
The InChIKey is NKYLTTMPTJCCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F3N3O4.C27H35F3N2O4S.C25H32F3N3O2.C25H28F3N3O2/c1-19-13-15-36(16-14-19)27-21(10-12-26(35-27)30(31,32)33)9-11-24(37)20(2)22-7-8-23(25(17-22)39-6)18-34-28(38)40-29(3,4)5;1-18-11-14-32(15-12-18)26-21(8-10-25(31-26)27(28,29)30)7-9-23(33)19(2)22-6-5-20(24(17-22)36-3)13-16-37(4,34)35;2*1-16-10-12-31(13-11-16)24-18(7-9-23(30-24)25(26,27)28)6-8-21(32)17(2)19-4-5-20(15-29)22(14-19)33-3/h7-8,10,12,17,19-20H,9,11,13-16,18H2,1-6H3,(H,34,38);5-6,8,10,17-19H,7,9,11-16H2,1-4H3;4-5,7,9,14,16-17H,6,8,10-13,15,29H2,1-3H3;4-5,7,9,14,16-17H,6,8,10-13H2,1-3H3.
What are the key properties of 4-[4-(aminomethyl)-3-methoxyphenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one;tert-butyl N-[[2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]benzonitrile;4-[3-methoxy-4-(2-methylsulfonylethyl)phenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one?
4-[4-(aminomethyl)-3-methoxyphenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one;tert-butyl N-[[2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]benzonitrile;4-[3-methoxy-4-(2-methylsulfonylethyl)phenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one has a molecular weight of 2027.36 g/mol, XLogP of 22.54, 34 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-3-methoxyphenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one;tert-butyl N-[[2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]benzonitrile;4-[3-methoxy-4-(2-methylsulfonylethyl)phenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one is sourced from PubChem (CID 159810448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).