(3S,4S)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C12H18F3N5O — CID 120951591

IUPAC(3S,4S)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCC(C)n1ncnc1CN1C[C@@H](C(F)(F)F)[C@H](C(N)=O)C1
InChIInChI=1S/C12H18F3N5O/c1-7(2)20-10(17-6-18-20)5-19-3-8(11(16)21)9(4-19)12(13,14)15/h6-9H,3-5H2,1-2H3,(H2,16,21)/t8-,9-/m1/s1
InChIKeyZJPFYFJHNAJKQP-RKDXNWHRSA-N
MW305.30 g/mol
LogP0.95
Rot. Bonds4

About (3S,4S)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120951591) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is (3S,4S)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120951591
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC Name(3S,4S)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCC(C)n1ncnc1CN1C[C@@H](C(F)(F)F)[C@H](C(N)=O)C1
InChIInChI=1S/C12H18F3N5O/c1-7(2)20-10(17-6-18-20)5-19-3-8(11(16)21)9(4-19)12(13,14)15/h6-9H,3-5H2,1-2H3,(H2,16,21)/t8-,9-/m1/s1
InChIKeyZJPFYFJHNAJKQP-RKDXNWHRSA-N
XLogP0.95
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 94867424
2-[5-[(3S)-1-cyclopentyl-5-oxopyrrolidin-3-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
CID 164638823
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 53518701
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63709851
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63710220
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63721341
N-methyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 64511280
3-(4-methyl-1,2,4-triazol-3-yl)-N-[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]propanamide
CID 74246410
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 80682433
3-methyl-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-(2-oxopyrrolidin-1-yl)butanamide
CID 86796515
(3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 94867422
(3R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95157546

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120951591) is (3S,4S)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is CC(C)n1ncnc1CN1C[C@@H](C(F)(F)F)[C@H](C(N)=O)C1.
What is the InChIKey of (3S,4S)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is ZJPFYFJHNAJKQP-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H18F3N5O/c1-7(2)20-10(17-6-18-20)5-19-3-8(11(16)21)9(4-19)12(13,14)15/h6-9H,3-5H2,1-2H3,(H2,16,21)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 305.30 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120951591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).