N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C31H35F3N4O4 — CID 10393493

IUPACN-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCO[C@H]1CN(C2CCC(O)(c3ccnc4ccccc34)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H35F3N4O4/c1-2-42-27-19-38(22-10-13-30(41,14-11-22)24-12-15-35-25-9-4-3-8-23(24)25)18-26(27)37-28(39)17-36-29(40)20-6-5-7-21(16-20)31(32,33)34/h3-9,12,15-16,22,26-27,41H,2,10-11,13-14,17-19H2,1H3,(H,36,40)(H,37,39)/t22?,26-,27-,30?/m0/s1
InChIKeyJWUGDFKTALNUKI-CKFHHUPXSA-N
MW584.64 g/mol
LogP4.02
Rot. Bonds8

About N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10393493) has the molecular formula C31H35F3N4O4 and a molecular weight of 584.64 g/mol. Its IUPAC name is N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID10393493
Molecular FormulaC31H35F3N4O4
Molecular Weight584.64 g/mol
Exact Mass584.26
IUPAC NameN-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCO[C@H]1CN(C2CCC(O)(c3ccnc4ccccc34)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H35F3N4O4/c1-2-42-27-19-38(22-10-13-30(41,14-11-22)24-12-15-35-25-9-4-3-8-23(24)25)18-26(27)37-28(39)17-36-29(40)20-6-5-7-21(16-20)31(32,33)34/h3-9,12,15-16,22,26-27,41H,2,10-11,13-14,17-19H2,1H3,(H,36,40)(H,37,39)/t22?,26-,27-,30?/m0/s1
InChIKeyJWUGDFKTALNUKI-CKFHHUPXSA-N
XLogP4.02
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.64
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10393493) is N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCO[C@H]1CN(C2CCC(O)(c3ccnc4ccccc34)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JWUGDFKTALNUKI-CKFHHUPXSA-N. The full InChI is InChI=1S/C31H35F3N4O4/c1-2-42-27-19-38(22-10-13-30(41,14-11-22)24-12-15-35-25-9-4-3-8-23(24)25)18-26(27)37-28(39)17-36-29(40)20-6-5-7-21(16-20)31(32,33)34/h3-9,12,15-16,22,26-27,41H,2,10-11,13-14,17-19H2,1H3,(H,36,40)(H,37,39)/t22?,26-,27-,30?/m0/s1.
What are the key properties of N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 584.64 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10393493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).