(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide

C28H35F3N4O2 — CID 66890724

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-c2ccccc2C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C28H35F3N4O2/c1-18(32-2)26(36)34-25(19-9-4-3-5-10-19)27(37)35-14-8-13-24(35)21-15-20(16-33-17-21)22-11-6-7-12-23(22)28(29,30)31/h6-7,11-12,15-19,24-25,32H,3-5,8-10,13-14H2,1-2H3,(H,34,36)/t18-,24-,25-/m0/s1
InChIKeyDLNBEQXNSYLYKC-WDNCENIBSA-N
MW516.61 g/mol
LogP5.10
Rot. Bonds7

About (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide (PubChem CID 66890724) has the molecular formula C28H35F3N4O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
PubChem CID66890724
Molecular FormulaC28H35F3N4O2
Molecular Weight516.61 g/mol
Exact Mass516.27
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-c2ccccc2C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C28H35F3N4O2/c1-18(32-2)26(36)34-25(19-9-4-3-5-10-19)27(37)35-14-8-13-24(35)21-15-20(16-33-17-21)22-11-6-7-12-23(22)28(29,30)31/h6-7,11-12,15-19,24-25,32H,3-5,8-10,13-14H2,1-2H3,(H,34,36)/t18-,24-,25-/m0/s1
InChIKeyDLNBEQXNSYLYKC-WDNCENIBSA-N
XLogP5.10
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide 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 (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide (CID 66890724) is (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cncc(-c2ccccc2C(F)(F)F)c1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
The InChIKey is DLNBEQXNSYLYKC-WDNCENIBSA-N. The full InChI is InChI=1S/C28H35F3N4O2/c1-18(32-2)26(36)34-25(19-9-4-3-5-10-19)27(37)35-14-8-13-24(35)21-15-20(16-33-17-21)22-11-6-7-12-23(22)28(29,30)31/h6-7,11-12,15-19,24-25,32H,3-5,8-10,13-14H2,1-2H3,(H,34,36)/t18-,24-,25-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide has a molecular weight of 516.61 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 66890724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).