(3S,4S)-1-(1-phenylpent-4-yn-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C18H19F3N2O3 — CID 122014019

IUPAC(3S,4S)-1-(1-phenylpent-4-yn-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC#CCC(Cc1ccccc1)NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C18H19F3N2O3/c1-2-6-13(9-12-7-4-3-5-8-12)22-17(26)23-10-14(16(24)25)15(11-23)18(19,20)21/h1,3-5,7-8,13-15H,6,9-11H2,(H,22,26)(H,24,25)/t13?,14-,15-/m1/s1
InChIKeyVCQAFIPWUSRQSU-JVIGXAJISA-N
MW368.36 g/mol
LogP2.53
Rot. Bonds5

About (3S,4S)-1-(1-phenylpent-4-yn-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(1-phenylpent-4-yn-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122014019) has the molecular formula C18H19F3N2O3 and a molecular weight of 368.36 g/mol. Its IUPAC name is (3S,4S)-1-(1-phenylpent-4-yn-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(1-phenylpent-4-yn-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122014019
Molecular FormulaC18H19F3N2O3
Molecular Weight368.36 g/mol
Exact Mass368.13
IUPAC Name(3S,4S)-1-(1-phenylpent-4-yn-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC#CCC(Cc1ccccc1)NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C18H19F3N2O3/c1-2-6-13(9-12-7-4-3-5-8-12)22-17(26)23-10-14(16(24)25)15(11-23)18(19,20)21/h1,3-5,7-8,13-15H,6,9-11H2,(H,22,26)(H,24,25)/t13?,14-,15-/m1/s1
InChIKeyVCQAFIPWUSRQSU-JVIGXAJISA-N
XLogP2.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004867
(3S,4S)-1-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122011688
(3S,4S)-1-(2-benzylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002692
(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893
(3S,4S)-1-[(2-benzylcyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002975
(3S,4S)-1-[(4-carboxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122019898
(3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073608
(3S,4S)-1-(naphthalen-1-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073552
(3S,4S)-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122015394
(3S,4S)-1-[(2-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073426
(3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011408
(3S,4S)-1-(2,2-diphenylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1-phenylpent-4-yn-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(1-phenylpent-4-yn-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122014019) is (3S,4S)-1-(1-phenylpent-4-yn-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(1-phenylpent-4-yn-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(1-phenylpent-4-yn-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is C#CCC(Cc1ccccc1)NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-(1-phenylpent-4-yn-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VCQAFIPWUSRQSU-JVIGXAJISA-N. The full InChI is InChI=1S/C18H19F3N2O3/c1-2-6-13(9-12-7-4-3-5-8-12)22-17(26)23-10-14(16(24)25)15(11-23)18(19,20)21/h1,3-5,7-8,13-15H,6,9-11H2,(H,22,26)(H,24,25)/t13?,14-,15-/m1/s1.
What are the key properties of (3S,4S)-1-(1-phenylpent-4-yn-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(1-phenylpent-4-yn-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 368.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1-phenylpent-4-yn-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122014019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).