N-[2-fluoro-4-[(2R)-2-(4-methoxybenzoyl)pyrrolidine-1-carbonyl]phenyl]-3-methylbutanamide

C24H27FN2O4 — CID 97079437

IUPACN-[2-fluoro-4-[(2R)-2-(4-methoxybenzoyl)pyrrolidine-1-carbonyl]phenyl]-3-methylbutanamide
SMILESCOc1ccc(C(=O)[C@H]2CCCN2C(=O)c2ccc(NC(=O)CC(C)C)c(F)c2)cc1
InChIInChI=1S/C24H27FN2O4/c1-15(2)13-22(28)26-20-11-8-17(14-19(20)25)24(30)27-12-4-5-21(27)23(29)16-6-9-18(31-3)10-7-16/h6-11,14-15,21H,4-5,12-13H2,1-3H3,(H,26,28)/t21-/m1/s1
InChIKeyRVVVVWJHDYLVGS-OAQYLSRUSA-N
MW426.49 g/mol
LogP4.31
Rot. Bonds7

About N-[2-fluoro-4-[(2R)-2-(4-methoxybenzoyl)pyrrolidine-1-carbonyl]phenyl]-3-methylbutanamide

N-[2-fluoro-4-[(2R)-2-(4-methoxybenzoyl)pyrrolidine-1-carbonyl]phenyl]-3-methylbutanamide (PubChem CID 97079437) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is N-[2-fluoro-4-[(2R)-2-(4-methoxybenzoyl)pyrrolidine-1-carbonyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[(2R)-2-(4-methoxybenzoyl)pyrrolidine-1-carbonyl]phenyl]-3-methylbutanamide
PubChem CID97079437
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC NameN-[2-fluoro-4-[(2R)-2-(4-methoxybenzoyl)pyrrolidine-1-carbonyl]phenyl]-3-methylbutanamide
SMILESCOc1ccc(C(=O)[C@H]2CCCN2C(=O)c2ccc(NC(=O)CC(C)C)c(F)c2)cc1
InChIInChI=1S/C24H27FN2O4/c1-15(2)13-22(28)26-20-11-8-17(14-19(20)25)24(30)27-12-4-5-21(27)23(29)16-6-9-18(31-3)10-7-16/h6-11,14-15,21H,4-5,12-13H2,1-3H3,(H,26,28)/t21-/m1/s1
InChIKeyRVVVVWJHDYLVGS-OAQYLSRUSA-N
XLogP4.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-methyl-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355410
N-[2-fluoro-4-[3-(methylamino)piperidine-1-carbonyl]phenyl]-3-methylbutanamide
CID 119488057
[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-(4-methylphenyl)methanone
CID 110394976
[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-(4-methoxyphenyl)methanone
CID 110394905
2-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517829
N-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride
CID 119483613
methyl 1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410118
N-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride
CID 120655767
(2S)-1-(4-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 110867482
(3R,4R)-4-cyclopropyl-1-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid
CID 120978850
3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide
CID 119449903
(2S)-1-(3,5-dimethoxybenzoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 51071507

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[(2R)-2-(4-methoxybenzoyl)pyrrolidine-1-carbonyl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[2-fluoro-4-[(2R)-2-(4-methoxybenzoyl)pyrrolidine-1-carbonyl]phenyl]-3-methylbutanamide (CID 97079437) is N-[2-fluoro-4-[(2R)-2-(4-methoxybenzoyl)pyrrolidine-1-carbonyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[2-fluoro-4-[(2R)-2-(4-methoxybenzoyl)pyrrolidine-1-carbonyl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[2-fluoro-4-[(2R)-2-(4-methoxybenzoyl)pyrrolidine-1-carbonyl]phenyl]-3-methylbutanamide is COc1ccc(C(=O)[C@H]2CCCN2C(=O)c2ccc(NC(=O)CC(C)C)c(F)c2)cc1.
What is the InChIKey of N-[2-fluoro-4-[(2R)-2-(4-methoxybenzoyl)pyrrolidine-1-carbonyl]phenyl]-3-methylbutanamide?
The InChIKey is RVVVVWJHDYLVGS-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27FN2O4/c1-15(2)13-22(28)26-20-11-8-17(14-19(20)25)24(30)27-12-4-5-21(27)23(29)16-6-9-18(31-3)10-7-16/h6-11,14-15,21H,4-5,12-13H2,1-3H3,(H,26,28)/t21-/m1/s1.
What are the key properties of N-[2-fluoro-4-[(2R)-2-(4-methoxybenzoyl)pyrrolidine-1-carbonyl]phenyl]-3-methylbutanamide?
N-[2-fluoro-4-[(2R)-2-(4-methoxybenzoyl)pyrrolidine-1-carbonyl]phenyl]-3-methylbutanamide has a molecular weight of 426.49 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[(2R)-2-(4-methoxybenzoyl)pyrrolidine-1-carbonyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 97079437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).