N-[1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide

C28H36FN3O2 — CID 58111978

IUPACN-[1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NC(C(=O)N1CCCC1c1ccnc(-c2ccc(F)cc2)c1)C1CCCCC1
InChIInChI=1S/C28H36FN3O2/c1-3-19(2)27(33)31-26(21-8-5-4-6-9-21)28(34)32-17-7-10-25(32)22-15-16-30-24(18-22)20-11-13-23(29)14-12-20/h11-16,18-19,21,25-26H,3-10,17H2,1-2H3,(H,31,33)
InChIKeyJUXPJMCAIJQMQG-UHFFFAOYSA-N
MW465.61 g/mol
LogP5.66
Rot. Bonds7

About N-[1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide

N-[1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide (PubChem CID 58111978) has the molecular formula C28H36FN3O2 and a molecular weight of 465.61 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
PubChem CID58111978
Molecular FormulaC28H36FN3O2
Molecular Weight465.61 g/mol
Exact Mass465.28
IUPAC NameN-[1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NC(C(=O)N1CCCC1c1ccnc(-c2ccc(F)cc2)c1)C1CCCCC1
InChIInChI=1S/C28H36FN3O2/c1-3-19(2)27(33)31-26(21-8-5-4-6-9-21)28(34)32-17-7-10-25(32)22-15-16-30-24(18-22)20-11-13-23(29)14-12-20/h11-16,18-19,21,25-26H,3-10,17H2,1-2H3,(H,31,33)
InChIKeyJUXPJMCAIJQMQG-UHFFFAOYSA-N
XLogP5.66
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.61
LogP ≤ 55.66
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-methylbutanamide
CID 58111985
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-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 25066773
(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
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluoro-N-methylanilino)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 24857541
N-[1-cyclohexyl-2-[2-[5-[2-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 58111951
N-[(1S)-2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 25064708
N-[(1S)-1-cyclohexyl-2-[2-[3-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 71133710
(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
N-[1-cyclohexyl-2-[2-[5-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 58111977
N-[(1S)-2-[2-[2-amino-6-(N-amino-4-fluoroanilino)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 71133740
(2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11684332

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?
The IUPAC name of N-[1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide (CID 58111978) is N-[1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide.
What is the SMILES notation for N-[1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?
The canonical SMILES for N-[1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide is CCC(C)C(=O)NC(C(=O)N1CCCC1c1ccnc(-c2ccc(F)cc2)c1)C1CCCCC1.
What is the InChIKey of N-[1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?
The InChIKey is JUXPJMCAIJQMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O2/c1-3-19(2)27(33)31-26(21-8-5-4-6-9-21)28(34)32-17-7-10-25(32)22-15-16-30-24(18-22)20-11-13-23(29)14-12-20/h11-16,18-19,21,25-26H,3-10,17H2,1-2H3,(H,31,33).
What are the key properties of N-[1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?
N-[1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide has a molecular weight of 465.61 g/mol, XLogP of 5.66, 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-[2-[2-(4-fluorophenyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide is sourced from PubChem (CID 58111978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).