N-[1-cyclohexyl-2-oxo-2-[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide

C29H36F3N3O2 — CID 58111985

IUPACN-[1-cyclohexyl-2-oxo-2-[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NC(C(=O)N1CCCC1c1cc(-c2ccccc2C(F)(F)F)ccn1)C1CCCCC1
InChIInChI=1S/C29H36F3N3O2/c1-3-19(2)27(36)34-26(20-10-5-4-6-11-20)28(37)35-17-9-14-25(35)24-18-21(15-16-33-24)22-12-7-8-13-23(22)29(30,31)32/h7-8,12-13,15-16,18-20,25-26H,3-6,9-11,14,17H2,1-2H3,(H,34,36)
InChIKeyZEVHZIVXNXECPF-UHFFFAOYSA-N
MW515.62 g/mol
LogP6.54
Rot. Bonds7

About N-[1-cyclohexyl-2-oxo-2-[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide

N-[1-cyclohexyl-2-oxo-2-[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide (PubChem CID 58111985) has the molecular formula C29H36F3N3O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-oxo-2-[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-2-oxo-2-[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide
PubChem CID58111985
Molecular FormulaC29H36F3N3O2
Molecular Weight515.62 g/mol
Exact Mass515.28
IUPAC NameN-[1-cyclohexyl-2-oxo-2-[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NC(C(=O)N1CCCC1c1cc(-c2ccccc2C(F)(F)F)ccn1)C1CCCCC1
InChIInChI=1S/C29H36F3N3O2/c1-3-19(2)27(36)34-26(20-10-5-4-6-11-20)28(37)35-17-9-14-25(35)24-18-21(15-16-33-24)22-12-7-8-13-23(22)29(30,31)32/h7-8,12-13,15-16,18-20,25-26H,3-6,9-11,14,17H2,1-2H3,(H,34,36)
InChIKeyZEVHZIVXNXECPF-UHFFFAOYSA-N
XLogP6.54
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-cyclohexyl-2-oxo-2-[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylpropanamide
CID 90084811
N-[1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 58111978
N-[1-cyclohexyl-2-[2-[6-(3H-inden-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 58111971
N-[1-cyclohexyl-2-[2-[5-[2-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 58111951
3-[6-[1-[2-cyclohexyl-2-(2-methylbutanoylamino)acetyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylindole-1-carboxamide
CID 58111902
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide
CID 160781433
(2R)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3,5-triazin-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide
CID 58515400
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 161340240
N-[1-cyclohexyl-2-[2-[7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 58111873
N-[1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 58111977
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 24857542
(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-(2-phenylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide
CID 158895565

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-oxo-2-[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide?
The IUPAC name of N-[1-cyclohexyl-2-oxo-2-[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide (CID 58111985) is N-[1-cyclohexyl-2-oxo-2-[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide.
What is the SMILES notation for N-[1-cyclohexyl-2-oxo-2-[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide?
The canonical SMILES for N-[1-cyclohexyl-2-oxo-2-[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide is CCC(C)C(=O)NC(C(=O)N1CCCC1c1cc(-c2ccccc2C(F)(F)F)ccn1)C1CCCCC1.
What is the InChIKey of N-[1-cyclohexyl-2-oxo-2-[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide?
The InChIKey is ZEVHZIVXNXECPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O2/c1-3-19(2)27(36)34-26(20-10-5-4-6-11-20)28(37)35-17-9-14-25(35)24-18-21(15-16-33-24)22-12-7-8-13-23(22)29(30,31)32/h7-8,12-13,15-16,18-20,25-26H,3-6,9-11,14,17H2,1-2H3,(H,34,36).
What are the key properties of N-[1-cyclohexyl-2-oxo-2-[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide?
N-[1-cyclohexyl-2-oxo-2-[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide has a molecular weight of 515.62 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-2-oxo-2-[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide is sourced from PubChem (CID 58111985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).