(3S)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide

C15H22F3N5O — CID 94030113

IUPAC(3S)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C15H22F3N5O/c16-15(17,18)11-5-4-7-22(10-11)14(24)19-9-13-21-20-12-6-2-1-3-8-23(12)13/h11H,1-10H2,(H,19,24)/t11-/m0/s1
InChIKeyNGSGJNXDEPLGNK-NSHDSACASA-N
MW345.37 g/mol
LogP2.49
Rot. Bonds2

About (3S)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide

(3S)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide (PubChem CID 94030113) has the molecular formula C15H22F3N5O and a molecular weight of 345.37 g/mol. Its IUPAC name is (3S)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide
PubChem CID94030113
Molecular FormulaC15H22F3N5O
Molecular Weight345.37 g/mol
Exact Mass345.18
IUPAC Name(3S)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C15H22F3N5O/c16-15(17,18)11-5-4-7-22(10-11)14(24)19-9-13-21-20-12-6-2-1-3-8-23(12)13/h11H,1-10H2,(H,19,24)/t11-/m0/s1
InChIKeyNGSGJNXDEPLGNK-NSHDSACASA-N
XLogP2.49
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide?
The IUPAC name of (3S)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide (CID 94030113) is (3S)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide is O=C(NCc1nnc2n1CCCCC2)N1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of (3S)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide?
The InChIKey is NGSGJNXDEPLGNK-NSHDSACASA-N. The full InChI is InChI=1S/C15H22F3N5O/c16-15(17,18)11-5-4-7-22(10-11)14(24)19-9-13-21-20-12-6-2-1-3-8-23(12)13/h11H,1-10H2,(H,19,24)/t11-/m0/s1.
What are the key properties of (3S)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide?
(3S)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide has a molecular weight of 345.37 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide is sourced from PubChem (CID 94030113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).