(3S,4S)-1-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

C18H21FN4O3 — CID 120953108

IUPAC(3S,4S)-1-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)c1nc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)nn1-c1cccc(F)c1
InChIInChI=1S/C18H21FN4O3/c1-10(2)16-20-15(21-23(16)13-6-4-5-12(19)7-13)17(24)22-8-11(3)14(9-22)18(25)26/h4-7,10-11,14H,8-9H2,1-3H3,(H,25,26)/t11-,14-/m1/s1
InChIKeyOMONXWICQNZODQ-BXUZGUMPSA-N
MW360.39 g/mol
LogP2.32
Rot. Bonds4

About (3S,4S)-1-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120953108) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is (3S,4S)-1-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120953108
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name(3S,4S)-1-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)c1nc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)nn1-c1cccc(F)c1
InChIInChI=1S/C18H21FN4O3/c1-10(2)16-20-15(21-23(16)13-6-4-5-12(19)7-13)17(24)22-8-11(3)14(9-22)18(25)26/h4-7,10-11,14H,8-9H2,1-3H3,(H,25,26)/t11-,14-/m1/s1
InChIKeyOMONXWICQNZODQ-BXUZGUMPSA-N
XLogP2.32
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119410764
(4-aminopiperidin-1-yl)-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119374320
[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-(2-methylpiperazin-1-yl)methanone
CID 119471308
[4-(cyclopropylmethylamino)piperidin-1-yl]-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119623020
(3S,4S)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953076
(3S,4S)-1-[2-(3-fluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953267
1-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122118140
1-(3-fluorophenyl)-5-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 119511614
N-(1-carbamoyl-4,4-dimethylcyclohexyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 138995011
2-[[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547998
N-[2-(aminomethyl)cyclohexyl]-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119610418
N-[2-(4-aminophenyl)ethyl]-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119548308

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120953108) is (3S,4S)-1-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is CC(C)c1nc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)nn1-c1cccc(F)c1.
What is the InChIKey of (3S,4S)-1-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is OMONXWICQNZODQ-BXUZGUMPSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-10(2)16-20-15(21-23(16)13-6-4-5-12(19)7-13)17(24)22-8-11(3)14(9-22)18(25)26/h4-7,10-11,14H,8-9H2,1-3H3,(H,25,26)/t11-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 360.39 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).