(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C14H14F4N2O3 — CID 120949503

IUPAC(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)cc1F
InChIInChI=1S/C14H14F4N2O3/c1-23-11-3-2-7(4-10(11)15)13(22)20-5-8(12(19)21)9(6-20)14(16,17)18/h2-4,8-9H,5-6H2,1H3,(H2,19,21)/t8-,9-/m1/s1
InChIKeyRVHOEJPVWNVPHJ-RKDXNWHRSA-N
MW334.27 g/mol
LogP1.57
Rot. Bonds3

About (3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120949503) has the molecular formula C14H14F4N2O3 and a molecular weight of 334.27 g/mol. Its IUPAC name is (3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120949503
Molecular FormulaC14H14F4N2O3
Molecular Weight334.27 g/mol
Exact Mass334.09
IUPAC Name(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)cc1F
InChIInChI=1S/C14H14F4N2O3/c1-23-11-3-2-7(4-10(11)15)13(22)20-5-8(12(19)21)9(6-20)14(16,17)18/h2-4,8-9H,5-6H2,1H3,(H2,19,21)/t8-,9-/m1/s1
InChIKeyRVHOEJPVWNVPHJ-RKDXNWHRSA-N
XLogP1.57
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951847
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 66212567
(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
CID 110203592
(3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 63394230
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
[(4R)-3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 99795437
(3S,4S)-1-(3H-benzimidazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963572
(3S,4S)-1-(2-fluoro-4,5-dimethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950185
(3-fluoro-4-methoxyphenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501438
1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55150992
(3-fluoro-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65418976
1-(3-fluoro-4-methoxybenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77042001

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120949503) is (3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is COc1ccc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)cc1F.
What is the InChIKey of (3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is RVHOEJPVWNVPHJ-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H14F4N2O3/c1-23-11-3-2-7(4-10(11)15)13(22)20-5-8(12(19)21)9(6-20)14(16,17)18/h2-4,8-9H,5-6H2,1H3,(H2,19,21)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 334.27 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120949503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).