(3S,4S)-1-[(2-chloro-4-fluoro-5-methylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H13ClF4N2O3 — CID 122093239

IUPAC(3S,4S)-1-[(2-chloro-4-fluoro-5-methylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(Cl)cc1F
InChIInChI=1S/C14H13ClF4N2O3/c1-6-2-11(9(15)3-10(6)16)20-13(24)21-4-7(12(22)23)8(5-21)14(17,18)19/h2-3,7-8H,4-5H2,1H3,(H,20,24)(H,22,23)/t7-,8-/m1/s1
InChIKeyXTIVXMNEXFUNGM-HTQZYQBOSA-N
MW368.71 g/mol
LogP3.51
Rot. Bonds2

About (3S,4S)-1-[(2-chloro-4-fluoro-5-methylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(2-chloro-4-fluoro-5-methylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122093239) has the molecular formula C14H13ClF4N2O3 and a molecular weight of 368.71 g/mol. Its IUPAC name is (3S,4S)-1-[(2-chloro-4-fluoro-5-methylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2-chloro-4-fluoro-5-methylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122093239
Molecular FormulaC14H13ClF4N2O3
Molecular Weight368.71 g/mol
Exact Mass368.06
IUPAC Name(3S,4S)-1-[(2-chloro-4-fluoro-5-methylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(Cl)cc1F
InChIInChI=1S/C14H13ClF4N2O3/c1-6-2-11(9(15)3-10(6)16)20-13(24)21-4-7(12(22)23)8(5-21)14(17,18)19/h2-3,7-8H,4-5H2,1H3,(H,20,24)(H,22,23)/t7-,8-/m1/s1
InChIKeyXTIVXMNEXFUNGM-HTQZYQBOSA-N
XLogP3.51
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.71
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-[(2,4-difluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073726
(3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073608
(3S,4S)-1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122087677
(3S,4S)-1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122091206
(3S,4S)-1-[(3-chloro-4-ethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122093338
(3S,4S)-1-[(2,4-dimethyl-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122093187
(3S,4S)-1-[(2-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073426
(3S,4S)-1-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122090007
(3S,4S)-1-(naphthalen-1-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073552
(3S,4S)-1-[(4-methyl-2-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122076847
4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-N-(2-chloro-4-fluoro-5-methylphenyl)piperazine-1-carboxamide
CID 97280566
(3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122015732

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-chloro-4-fluoro-5-methylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2-chloro-4-fluoro-5-methylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122093239) is (3S,4S)-1-[(2-chloro-4-fluoro-5-methylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2-chloro-4-fluoro-5-methylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2-chloro-4-fluoro-5-methylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1cc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(Cl)cc1F.
What is the InChIKey of (3S,4S)-1-[(2-chloro-4-fluoro-5-methylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XTIVXMNEXFUNGM-HTQZYQBOSA-N. The full InChI is InChI=1S/C14H13ClF4N2O3/c1-6-2-11(9(15)3-10(6)16)20-13(24)21-4-7(12(22)23)8(5-21)14(17,18)19/h2-3,7-8H,4-5H2,1H3,(H,20,24)(H,22,23)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-[(2-chloro-4-fluoro-5-methylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2-chloro-4-fluoro-5-methylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 368.71 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-chloro-4-fluoro-5-methylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122093239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).