5-[3-[3-(1-aminocyclohexyl)-2-oxopropyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;tert-butyl N-[1-[3-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-oxopropyl]cyclohexyl]carbamate;2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid;dihydrochloride

C84H106Cl2F9N13O8 — CID 158291093

IUPAC5-[3-[3-(1-aminocyclohexyl)-2-oxopropyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;tert-butyl N-[1-[3-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-oxopropyl]cyclohexyl]carbamate;2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid;dihydrochloride
SMILESCC(C)(C)OC(=O)NC1(CC(=O)CC2CC(C(F)(F)F)CN(c3ccc(C#N)c4ncccc34)C2)CCCCC1.CC(C)(C)OC(=O)NC1(CC(=O)O)CCCCC1.Cl.Cl.N#Cc1ccc(N2CC(CC(=O)CC3(N)CCCCC3)CC(C(F)(F)F)C2)c2cccnc12.N#Cc1ccc(N2CC(N)CC(C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C30H37F3N4O3.C25H29F3N4O.C16H15F3N4.C13H23NO4.2ClH/c1-28(2,3)40-27(39)36-29(11-5-4-6-12-29)16-23(38)15-20-14-22(30(31,32)33)19-37(18-20)25-10-9-21(17-34)26-24(25)8-7-13-35-26;26-25(27,28)19-11-17(12-20(33)13-24(30)8-2-1-3-9-24)15-32(16-19)22-7-6-18(14-29)23-21(22)5-4-10-31-23;17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15;1-12(2,3)18-11(17)14-13(9-10(15)16)7-5-4-6-8-13;;/h7-10,13,20,22H,4-6,11-12,14-16,18-19H2,1-3H3,(H,36,39);4-7,10,17,19H,1-3,8-9,11-13,15-16,30H2;1-5,11-12H,6,8-9,21H2;4-9H2,1-3H3,(H,14,17)(H,15,16);2*1H
InChIKeyYRKVUQDMADHISF-UHFFFAOYSA-N
MW1667.74 g/mol
LogP18.17
Rot. Bonds15

About 5-[3-[3-(1-aminocyclohexyl)-2-oxopropyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;tert-butyl N-[1-[3-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-oxopropyl]cyclohexyl]carbamate;2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid;dihydrochloride

5-[3-[3-(1-aminocyclohexyl)-2-oxopropyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;tert-butyl N-[1-[3-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-oxopropyl]cyclohexyl]carbamate;2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid;dihydrochloride (PubChem CID 158291093) has the molecular formula C84H106Cl2F9N13O8 and a molecular weight of 1667.74 g/mol. Its IUPAC name is 5-[3-[3-(1-aminocyclohexyl)-2-oxopropyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;tert-butyl N-[1-[3-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-oxopropyl]cyclohexyl]carbamate;2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid;dihydrochloride.

Molecular Properties

Compound Name5-[3-[3-(1-aminocyclohexyl)-2-oxopropyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;tert-butyl N-[1-[3-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-oxopropyl]cyclohexyl]carbamate;2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid;dihydrochloride
PubChem CID158291093
Molecular FormulaC84H106Cl2F9N13O8
Molecular Weight1667.74 g/mol
Exact Mass1665.75
IUPAC Name5-[3-[3-(1-aminocyclohexyl)-2-oxopropyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;tert-butyl N-[1-[3-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-oxopropyl]cyclohexyl]carbamate;2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid;dihydrochloride
SMILESCC(C)(C)OC(=O)NC1(CC(=O)CC2CC(C(F)(F)F)CN(c3ccc(C#N)c4ncccc34)C2)CCCCC1.CC(C)(C)OC(=O)NC1(CC(=O)O)CCCCC1.Cl.Cl.N#Cc1ccc(N2CC(CC(=O)CC3(N)CCCCC3)CC(C(F)(F)F)C2)c2cccnc12.N#Cc1ccc(N2CC(N)CC(C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C30H37F3N4O3.C25H29F3N4O.C16H15F3N4.C13H23NO4.2ClH/c1-28(2,3)40-27(39)36-29(11-5-4-6-12-29)16-23(38)15-20-14-22(30(31,32)33)19-37(18-20)25-10-9-21(17-34)26-24(25)8-7-13-35-26;26-25(27,28)19-11-17(12-20(33)13-24(30)8-2-1-3-9-24)15-32(16-19)22-7-6-18(14-29)23-21(22)5-4-10-31-23;17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15;1-12(2,3)18-11(17)14-13(9-10(15)16)7-5-4-6-8-13;;/h7-10,13,20,22H,4-6,11-12,14-16,18-19H2,1-3H3,(H,36,39);4-7,10,17,19H,1-3,8-9,11-13,15-16,30H2;1-5,11-12H,6,8-9,21H2;4-9H2,1-3H3,(H,14,17)(H,15,16);2*1H
InChIKeyYRKVUQDMADHISF-UHFFFAOYSA-N
XLogP18.17
TPSA319.90 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001667.74
LogP ≤ 518.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 5-[3-[3-(1-aminocyclohexyl)-2-oxopropyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;tert-butyl N-[1-[3-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-oxopropyl]cyclohexyl]carbamate;2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(1-aminocyclohexyl)-2-oxopropyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;tert-butyl N-[1-[3-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-oxopropyl]cyclohexyl]carbamate;2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid;dihydrochloride?
The IUPAC name of 5-[3-[3-(1-aminocyclohexyl)-2-oxopropyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;tert-butyl N-[1-[3-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-oxopropyl]cyclohexyl]carbamate;2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid;dihydrochloride (CID 158291093) is 5-[3-[3-(1-aminocyclohexyl)-2-oxopropyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;tert-butyl N-[1-[3-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-oxopropyl]cyclohexyl]carbamate;2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid;dihydrochloride.
What is the SMILES notation for 5-[3-[3-(1-aminocyclohexyl)-2-oxopropyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;tert-butyl N-[1-[3-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-oxopropyl]cyclohexyl]carbamate;2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid;dihydrochloride?
The canonical SMILES for 5-[3-[3-(1-aminocyclohexyl)-2-oxopropyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;tert-butyl N-[1-[3-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-oxopropyl]cyclohexyl]carbamate;2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid;dihydrochloride is CC(C)(C)OC(=O)NC1(CC(=O)CC2CC(C(F)(F)F)CN(c3ccc(C#N)c4ncccc34)C2)CCCCC1.CC(C)(C)OC(=O)NC1(CC(=O)O)CCCCC1.Cl.Cl.N#Cc1ccc(N2CC(CC(=O)CC3(N)CCCCC3)CC(C(F)(F)F)C2)c2cccnc12.N#Cc1ccc(N2CC(N)CC(C(F)(F)F)C2)c2cccnc12.
What is the InChIKey of 5-[3-[3-(1-aminocyclohexyl)-2-oxopropyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;tert-butyl N-[1-[3-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-oxopropyl]cyclohexyl]carbamate;2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid;dihydrochloride?
The InChIKey is YRKVUQDMADHISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N4O3.C25H29F3N4O.C16H15F3N4.C13H23NO4.2ClH/c1-28(2,3)40-27(39)36-29(11-5-4-6-12-29)16-23(38)15-20-14-22(30(31,32)33)19-37(18-20)25-10-9-21(17-34)26-24(25)8-7-13-35-26;26-25(27,28)19-11-17(12-20(33)13-24(30)8-2-1-3-9-24)15-32(16-19)22-7-6-18(14-29)23-21(22)5-4-10-31-23;17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15;1-12(2,3)18-11(17)14-13(9-10(15)16)7-5-4-6-8-13;;/h7-10,13,20,22H,4-6,11-12,14-16,18-19H2,1-3H3,(H,36,39);4-7,10,17,19H,1-3,8-9,11-13,15-16,30H2;1-5,11-12H,6,8-9,21H2;4-9H2,1-3H3,(H,14,17)(H,15,16);2*1H.
What are the key properties of 5-[3-[3-(1-aminocyclohexyl)-2-oxopropyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;tert-butyl N-[1-[3-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-oxopropyl]cyclohexyl]carbamate;2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid;dihydrochloride?
5-[3-[3-(1-aminocyclohexyl)-2-oxopropyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;tert-butyl N-[1-[3-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-oxopropyl]cyclohexyl]carbamate;2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid;dihydrochloride has a molecular weight of 1667.74 g/mol, XLogP of 18.17, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(1-aminocyclohexyl)-2-oxopropyl]-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;5-[3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;tert-butyl N-[1-[3-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-oxopropyl]cyclohexyl]carbamate;2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid;dihydrochloride is sourced from PubChem (CID 158291093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).