1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C19H22F3N5OS — CID 56578150

IUPAC1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)C1(C(F)(F)F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C19H22F3N5OS/c20-19(21,22)18(8-9-26(12-18)11-13-4-2-1-3-5-13)16(28)23-10-15-24-25-17(29)27(15)14-6-7-14/h1-5,14H,6-12H2,(H,23,28)(H,25,29)
InChIKeyNZQCQBCPHVUGAS-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.35
Rot. Bonds6

About 1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide

1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 56578150) has the molecular formula C19H22F3N5OS and a molecular weight of 425.48 g/mol. Its IUPAC name is 1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID56578150
Molecular FormulaC19H22F3N5OS
Molecular Weight425.48 g/mol
Exact Mass425.15
IUPAC Name1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)C1(C(F)(F)F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C19H22F3N5OS/c20-19(21,22)18(8-9-26(12-18)11-13-4-2-1-3-5-13)16(28)23-10-15-24-25-17(29)27(15)14-6-7-14/h1-5,14H,6-12H2,(H,23,28)(H,25,29)
InChIKeyNZQCQBCPHVUGAS-UHFFFAOYSA-N
XLogP3.35
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120946487
(2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 124693393
N-(3-aminopropyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119407848
1-benzyl-N-piperidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 119389165
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide
CID 95907881
1-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 86878555
1-benzyl-N-(2-piperidin-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119558260
2-(benzylcarbamoylamino)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methylbutanamide
CID 56578117
1-benzyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 56522219
1-(4-bromophenyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide
CID 56537632
5-(benzenesulfonylmethyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide
CID 56576475
(4-aminopiperidin-1-yl)-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 119375806

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 56578150) is 1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide is O=C(NCc1n[nH]c(=S)n1C1CC1)C1(C(F)(F)F)CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is NZQCQBCPHVUGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5OS/c20-19(21,22)18(8-9-26(12-18)11-13-4-2-1-3-5-13)16(28)23-10-15-24-25-17(29)27(15)14-6-7-14/h1-5,14H,6-12H2,(H,23,28)(H,25,29).
What are the key properties of 1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 425.48 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 56578150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).