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

C13H20F3N5O — CID 120950052

IUPAC(3S,4S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCC(C)Cn1ncnc1CN1C[C@@H](C(F)(F)F)[C@H](C(N)=O)C1
InChIInChI=1S/C13H20F3N5O/c1-8(2)3-21-11(18-7-19-21)6-20-4-9(12(17)22)10(5-20)13(14,15)16/h7-10H,3-6H2,1-2H3,(H2,17,22)/t9-,10-/m1/s1
InChIKeyMCVRCUXWEWDXPX-NXEZZACHSA-N
MW319.33 g/mol
LogP1.03
Rot. Bonds5

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

(3S,4S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120950052) has the molecular formula C13H20F3N5O and a molecular weight of 319.33 g/mol. Its IUPAC name is (3S,4S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120950052
Molecular FormulaC13H20F3N5O
Molecular Weight319.33 g/mol
Exact Mass319.16
IUPAC Name(3S,4S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCC(C)Cn1ncnc1CN1C[C@@H](C(F)(F)F)[C@H](C(N)=O)C1
InChIInChI=1S/C13H20F3N5O/c1-8(2)3-21-11(18-7-19-21)6-20-4-9(12(17)22)10(5-20)13(14,15)16/h7-10H,3-6H2,1-2H3,(H2,17,22)/t9-,10-/m1/s1
InChIKeyMCVRCUXWEWDXPX-NXEZZACHSA-N
XLogP1.03
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120950052) is (3S,4S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is CC(C)Cn1ncnc1CN1C[C@@H](C(F)(F)F)[C@H](C(N)=O)C1.
What is the InChIKey of (3S,4S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is MCVRCUXWEWDXPX-NXEZZACHSA-N. The full InChI is InChI=1S/C13H20F3N5O/c1-8(2)3-21-11(18-7-19-21)6-20-4-9(12(17)22)10(5-20)13(14,15)16/h7-10H,3-6H2,1-2H3,(H2,17,22)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 319.33 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120950052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).