N-[2-[[1-[4-(3-methoxyphenyl)cyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C28H34F3N3O3 — CID 118723408

IUPACN-[2-[[1-[4-(3-methoxyphenyl)cyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cccc(C2CCC(N3CCC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)CC3)CC2)c1
InChIInChI=1S/C28H34F3N3O3/c1-37-25-7-3-4-20(17-25)19-8-10-24(11-9-19)34-14-12-23(13-15-34)33-26(35)18-32-27(36)21-5-2-6-22(16-21)28(29,30)31/h2-7,16-17,19,23-24H,8-15,18H2,1H3,(H,32,36)(H,33,35)
InChIKeyBSCBWYAJKPKPJI-UHFFFAOYSA-N
MW517.59 g/mol
LogP4.75
Rot. Bonds7

About N-[2-[[1-[4-(3-methoxyphenyl)cyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-[4-(3-methoxyphenyl)cyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 118723408) has the molecular formula C28H34F3N3O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is N-[2-[[1-[4-(3-methoxyphenyl)cyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-[4-(3-methoxyphenyl)cyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID118723408
Molecular FormulaC28H34F3N3O3
Molecular Weight517.59 g/mol
Exact Mass517.26
IUPAC NameN-[2-[[1-[4-(3-methoxyphenyl)cyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cccc(C2CCC(N3CCC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)CC3)CC2)c1
InChIInChI=1S/C28H34F3N3O3/c1-37-25-7-3-4-20(17-25)19-8-10-24(11-9-19)34-14-12-23(13-15-34)33-26(35)18-32-27(36)21-5-2-6-22(16-21)28(29,30)31/h2-7,16-17,19,23-24H,8-15,18H2,1H3,(H,32,36)(H,33,35)
InChIKeyBSCBWYAJKPKPJI-UHFFFAOYSA-N
XLogP4.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-(3-methoxyphenyl)cyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-[4-(3-methoxyphenyl)cyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 118723408) is N-[2-[[1-[4-(3-methoxyphenyl)cyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-[4-(3-methoxyphenyl)cyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-[4-(3-methoxyphenyl)cyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is COc1cccc(C2CCC(N3CCC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)CC3)CC2)c1.
What is the InChIKey of N-[2-[[1-[4-(3-methoxyphenyl)cyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BSCBWYAJKPKPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O3/c1-37-25-7-3-4-20(17-25)19-8-10-24(11-9-19)34-14-12-23(13-15-34)33-26(35)18-32-27(36)21-5-2-6-22(16-21)28(29,30)31/h2-7,16-17,19,23-24H,8-15,18H2,1H3,(H,32,36)(H,33,35).
What are the key properties of N-[2-[[1-[4-(3-methoxyphenyl)cyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[1-[4-(3-methoxyphenyl)cyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 517.59 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[4-(3-methoxyphenyl)cyclohexyl]piperidin-4-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 118723408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).