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

C27H33F3N4O4 — CID 10075800

IUPACN-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCO[C@H]1CN(C2CCC(O)(c3ccccn3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H33F3N4O4/c1-2-38-22-17-34(20-9-11-26(37,12-10-20)23-8-3-4-13-31-23)16-21(22)33-24(35)15-32-25(36)18-6-5-7-19(14-18)27(28,29)30/h3-8,13-14,20-22,37H,2,9-12,15-17H2,1H3,(H,32,36)(H,33,35)/t20?,21-,22-,26?/m0/s1
InChIKeyYWUKNKPAFUMCHY-UBFBPUDLSA-N
MW534.58 g/mol
LogP2.87
Rot. Bonds8

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

N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10075800) has the molecular formula C27H33F3N4O4 and a molecular weight of 534.58 g/mol. Its IUPAC name is N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID10075800
Molecular FormulaC27H33F3N4O4
Molecular Weight534.58 g/mol
Exact Mass534.25
IUPAC NameN-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCO[C@H]1CN(C2CCC(O)(c3ccccn3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H33F3N4O4/c1-2-38-22-17-34(20-9-11-26(37,12-10-20)23-8-3-4-13-31-23)16-21(22)33-24(35)15-32-25(36)18-6-5-7-19(14-18)27(28,29)30/h3-8,13-14,20-22,37H,2,9-12,15-17H2,1H3,(H,32,36)(H,33,35)/t20?,21-,22-,26?/m0/s1
InChIKeyYWUKNKPAFUMCHY-UBFBPUDLSA-N
XLogP2.87
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 52.87
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-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10075800) is N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-pyridin-2-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-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCO[C@H]1CN(C2CCC(O)(c3ccccn3)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-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YWUKNKPAFUMCHY-UBFBPUDLSA-N. The full InChI is InChI=1S/C27H33F3N4O4/c1-2-38-22-17-34(20-9-11-26(37,12-10-20)23-8-3-4-13-31-23)16-21(22)33-24(35)15-32-25(36)18-6-5-7-19(14-18)27(28,29)30/h3-8,13-14,20-22,37H,2,9-12,15-17H2,1H3,(H,32,36)(H,33,35)/t20?,21-,22-,26?/m0/s1.
What are the key properties of N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 534.58 g/mol, XLogP of 2.87, 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-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10075800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).