(3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide

C13H18F3N5O — CID 97129548

IUPAC(3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
SMILESO=C(NCC(F)(F)F)N1CCC[C@H](c2nncn2C2CC2)C1
InChIInChI=1S/C13H18F3N5O/c14-13(15,16)7-17-12(22)20-5-1-2-9(6-20)11-19-18-8-21(11)10-3-4-10/h8-10H,1-7H2,(H,17,22)/t9-/m0/s1
InChIKeyGTLHSIAMSZPWHQ-VIFPVBQESA-N
MW317.32 g/mol
LogP2.06
Rot. Bonds3

About (3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide

(3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide (PubChem CID 97129548) has the molecular formula C13H18F3N5O and a molecular weight of 317.32 g/mol. Its IUPAC name is (3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
PubChem CID97129548
Molecular FormulaC13H18F3N5O
Molecular Weight317.32 g/mol
Exact Mass317.15
IUPAC Name(3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
SMILESO=C(NCC(F)(F)F)N1CCC[C@H](c2nncn2C2CC2)C1
InChIInChI=1S/C13H18F3N5O/c14-13(15,16)7-17-12(22)20-5-1-2-9(6-20)11-19-18-8-21(11)10-3-4-10/h8-10H,1-7H2,(H,17,22)/t9-/m0/s1
InChIKeyGTLHSIAMSZPWHQ-VIFPVBQESA-N
XLogP2.06
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide?
The IUPAC name of (3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide (CID 97129548) is (3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide is O=C(NCC(F)(F)F)N1CCC[C@H](c2nncn2C2CC2)C1.
What is the InChIKey of (3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide?
The InChIKey is GTLHSIAMSZPWHQ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18F3N5O/c14-13(15,16)7-17-12(22)20-5-1-2-9(6-20)11-19-18-8-21(11)10-3-4-10/h8-10H,1-7H2,(H,17,22)/t9-/m0/s1.
What are the key properties of (3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide?
(3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide has a molecular weight of 317.32 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide is sourced from PubChem (CID 97129548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).