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

C28H34F3N3O4 — CID 11756884

IUPACN-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCO[C@H]1CN(C2CCC(O)(c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H34F3N3O4/c1-2-38-24-18-34(22-11-13-27(37,14-12-22)20-8-4-3-5-9-20)17-23(24)33-25(35)16-32-26(36)19-7-6-10-21(15-19)28(29,30)31/h3-10,15,22-24,37H,2,11-14,16-18H2,1H3,(H,32,36)(H,33,35)/t22?,23-,24-,27?/m0/s1
InChIKeyKLHQJQIPLYZOOT-ZCOIRKDISA-N
MW533.59 g/mol
LogP3.47
Rot. Bonds8

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

N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 11756884) has the molecular formula C28H34F3N3O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID11756884
Molecular FormulaC28H34F3N3O4
Molecular Weight533.59 g/mol
Exact Mass533.25
IUPAC NameN-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCO[C@H]1CN(C2CCC(O)(c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H34F3N3O4/c1-2-38-24-18-34(22-11-13-27(37,14-12-22)20-8-4-3-5-9-20)17-23(24)33-25(35)16-32-26(36)19-7-6-10-21(15-19)28(29,30)31/h3-10,15,22-24,37H,2,11-14,16-18H2,1H3,(H,32,36)(H,33,35)/t22?,23-,24-,27?/m0/s1
InChIKeyKLHQJQIPLYZOOT-ZCOIRKDISA-N
XLogP3.47
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 11756884) is N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-phenylcyclohexyl)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-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCO[C@H]1CN(C2CCC(O)(c3ccccc3)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-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KLHQJQIPLYZOOT-ZCOIRKDISA-N. The full InChI is InChI=1S/C28H34F3N3O4/c1-2-38-24-18-34(22-11-13-27(37,14-12-22)20-8-4-3-5-9-20)17-23(24)33-25(35)16-32-26(36)19-7-6-10-21(15-19)28(29,30)31/h3-10,15,22-24,37H,2,11-14,16-18H2,1H3,(H,32,36)(H,33,35)/t22?,23-,24-,27?/m0/s1.
What are the key properties of N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 533.59 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S,4S)-4-ethoxy-1-(4-hydroxy-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11756884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).