(3S,4S)-4-(trifluoromethyl)-1-[[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid

C16H14F6N2O3 — CID 122012930

IUPAC(3S,4S)-4-(trifluoromethyl)-1-[[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)N[C@@H]2C[C@H]2c2cc(F)c(F)c(F)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H14F6N2O3/c17-10-1-6(2-11(18)13(10)19)7-3-12(7)23-15(27)24-4-8(14(25)26)9(5-24)16(20,21)22/h1-2,7-9,12H,3-5H2,(H,23,27)(H,25,26)/t7-,8+,9+,12+/m0/s1
InChIKeyLKPUVNYPFMIDPU-FNOROQBZSA-N
MW396.29 g/mol
LogP2.86
Rot. Bonds3

About (3S,4S)-4-(trifluoromethyl)-1-[[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-(trifluoromethyl)-1-[[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122012930) has the molecular formula C16H14F6N2O3 and a molecular weight of 396.29 g/mol. Its IUPAC name is (3S,4S)-4-(trifluoromethyl)-1-[[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(trifluoromethyl)-1-[[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122012930
Molecular FormulaC16H14F6N2O3
Molecular Weight396.29 g/mol
Exact Mass396.09
IUPAC Name(3S,4S)-4-(trifluoromethyl)-1-[[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)N[C@@H]2C[C@H]2c2cc(F)c(F)c(F)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H14F6N2O3/c17-10-1-6(2-11(18)13(10)19)7-3-12(7)23-15(27)24-4-8(14(25)26)9(5-24)16(20,21)22/h1-2,7-9,12H,3-5H2,(H,23,27)(H,25,26)/t7-,8+,9+,12+/m0/s1
InChIKeyLKPUVNYPFMIDPU-FNOROQBZSA-N
XLogP2.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-1-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122012883
(3S,4S)-1-[(3-methylcyclobutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004888
3-cyano-4-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboxamide
CID 122150006
(3R)-3-cyano-4-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboxamide
CID 125140422
trans-(1R,2R)-2-(3,4,5-trifluorophenyl)cyclopropane-1-carboxylic acid
CID 95003995
(3aS,6aR)-2-[[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122012929
(3S,4S)-1-[(3-fluorocyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014344
(3S,4S)-1-[(2,4-difluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073726
(3S,4S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003874
(3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073608
(3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 120951000
(3S,4S)-1-[[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122015779

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(trifluoromethyl)-1-[[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-(trifluoromethyl)-1-[[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122012930) is (3S,4S)-4-(trifluoromethyl)-1-[[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(trifluoromethyl)-1-[[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(trifluoromethyl)-1-[[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)N[C@@H]2C[C@H]2c2cc(F)c(F)c(F)c2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-4-(trifluoromethyl)-1-[[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LKPUVNYPFMIDPU-FNOROQBZSA-N. The full InChI is InChI=1S/C16H14F6N2O3/c17-10-1-6(2-11(18)13(10)19)7-3-12(7)23-15(27)24-4-8(14(25)26)9(5-24)16(20,21)22/h1-2,7-9,12H,3-5H2,(H,23,27)(H,25,26)/t7-,8+,9+,12+/m0/s1.
What are the key properties of (3S,4S)-4-(trifluoromethyl)-1-[[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-(trifluoromethyl)-1-[[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 396.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(trifluoromethyl)-1-[[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122012930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).