N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide

C29H36F3N3O3 — CID 52941377

IUPACN-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
SMILESCCCO[C@H]1CN(C2CCC(c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H36F3N3O3/c1-2-15-38-26-19-35(24-13-11-21(12-14-24)20-7-4-3-5-8-20)18-25(26)34-27(36)17-33-28(37)22-9-6-10-23(16-22)29(30,31)32/h3-10,16,21,24-26H,2,11-15,17-19H2,1H3,(H,33,37)(H,34,36)/t21?,24?,25-,26-/m0/s1
InChIKeySQAGKRMXWWHHJT-HWBSZQFVSA-N
MW531.62 g/mol
LogP4.76
Rot. Bonds9

About N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide

N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 52941377) has the molecular formula C29H36F3N3O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID52941377
Molecular FormulaC29H36F3N3O3
Molecular Weight531.62 g/mol
Exact Mass531.27
IUPAC NameN-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
SMILESCCCO[C@H]1CN(C2CCC(c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H36F3N3O3/c1-2-15-38-26-19-35(24-13-11-21(12-14-24)20-7-4-3-5-8-20)18-25(26)34-27(36)17-33-28(37)22-9-6-10-23(16-22)29(30,31)32/h3-10,16,21,24-26H,2,11-15,17-19H2,1H3,(H,33,37)(H,34,36)/t21?,24?,25-,26-/m0/s1
InChIKeySQAGKRMXWWHHJT-HWBSZQFVSA-N
XLogP4.76
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide (CID 52941377) is N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide is CCCO[C@H]1CN(C2CCC(c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SQAGKRMXWWHHJT-HWBSZQFVSA-N. The full InChI is InChI=1S/C29H36F3N3O3/c1-2-15-38-26-19-35(24-13-11-21(12-14-24)20-7-4-3-5-8-20)18-25(26)34-27(36)17-33-28(37)22-9-6-10-23(16-22)29(30,31)32/h3-10,16,21,24-26H,2,11-15,17-19H2,1H3,(H,33,37)(H,34,36)/t21?,24?,25-,26-/m0/s1.
What are the key properties of N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?
N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 531.62 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 52941377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).