(3S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C14H20F3N5O — CID 120951173

IUPAC(3S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCn1c(CN2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)nnc1C1CCC1
InChIInChI=1S/C14H20F3N5O/c1-21-11(19-20-13(21)8-3-2-4-8)7-22-5-9(12(18)23)10(6-22)14(15,16)17/h8-10H,2-7H2,1H3,(H2,18,23)/t9-,10-/m1/s1
InChIKeyKAQTXACYJIVQOV-NXEZZACHSA-N
MW331.34 g/mol
LogP1.18
Rot. Bonds4

About (3S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120951173) has the molecular formula C14H20F3N5O and a molecular weight of 331.34 g/mol. Its IUPAC name is (3S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120951173
Molecular FormulaC14H20F3N5O
Molecular Weight331.34 g/mol
Exact Mass331.16
IUPAC Name(3S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCn1c(CN2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)nnc1C1CCC1
InChIInChI=1S/C14H20F3N5O/c1-21-11(19-20-13(21)8-3-2-4-8)7-22-5-9(12(18)23)10(6-22)14(15,16)17/h8-10H,2-7H2,1H3,(H2,18,23)/t9-,10-/m1/s1
InChIKeyKAQTXACYJIVQOV-NXEZZACHSA-N
XLogP1.18
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120951173) is (3S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is Cn1c(CN2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)nnc1C1CCC1.
What is the InChIKey of (3S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is KAQTXACYJIVQOV-NXEZZACHSA-N. The full InChI is InChI=1S/C14H20F3N5O/c1-21-11(19-20-13(21)8-3-2-4-8)7-22-5-9(12(18)23)10(6-22)14(15,16)17/h8-10H,2-7H2,1H3,(H2,18,23)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 331.34 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120951173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).