(1S,3S,6R)-7,7-difluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]bicyclo[4.1.0]heptane-3-carboxamide

C13H18F2N4O2 — CID 167752658

IUPAC(1S,3S,6R)-7,7-difluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]bicyclo[4.1.0]heptane-3-carboxamide
SMILESO=C(NCCCc1n[nH]c(=O)[nH]1)[C@H]1CC[C@@H]2[C@H](C1)C2(F)F
InChIInChI=1S/C13H18F2N4O2/c14-13(15)8-4-3-7(6-9(8)13)11(20)16-5-1-2-10-17-12(21)19-18-10/h7-9H,1-6H2,(H,16,20)(H2,17,18,19,21)/t7-,8+,9-/m0/s1
InChIKeyFWEMUYCQGPQUOM-YIZRAAEISA-N
MW300.31 g/mol
LogP0.83
Rot. Bonds5

About (1S,3S,6R)-7,7-difluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]bicyclo[4.1.0]heptane-3-carboxamide

(1S,3S,6R)-7,7-difluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]bicyclo[4.1.0]heptane-3-carboxamide (PubChem CID 167752658) has the molecular formula C13H18F2N4O2 and a molecular weight of 300.31 g/mol. Its IUPAC name is (1S,3S,6R)-7,7-difluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]bicyclo[4.1.0]heptane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,6R)-7,7-difluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]bicyclo[4.1.0]heptane-3-carboxamide
PubChem CID167752658
Molecular FormulaC13H18F2N4O2
Molecular Weight300.31 g/mol
Exact Mass300.14
IUPAC Name(1S,3S,6R)-7,7-difluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]bicyclo[4.1.0]heptane-3-carboxamide
SMILESO=C(NCCCc1n[nH]c(=O)[nH]1)[C@H]1CC[C@@H]2[C@H](C1)C2(F)F
InChIInChI=1S/C13H18F2N4O2/c14-13(15)8-4-3-7(6-9(8)13)11(20)16-5-1-2-10-17-12(21)19-18-10/h7-9H,1-6H2,(H,16,20)(H2,17,18,19,21)/t7-,8+,9-/m0/s1
InChIKeyFWEMUYCQGPQUOM-YIZRAAEISA-N
XLogP0.83
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S,3S,6R)-7,7-difluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]bicyclo[4.1.0]heptane-3-carboxamide with MolForge

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Related Compounds

N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]-1,3-dithiolane-2-carboxamide
CID 154835112
trans-(1S,2S)-2-(2-methylphenyl)-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide
CID 136807910
N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-dithiane-2-carboxamide
CID 154851356
(3R)-3-[[(1R,3R,6S)-7,7-difluorobicyclo[4.1.0]heptane-3-carbonyl]amino]butanoic acid
CID 154868635
4-butyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexane-1-carboxamide
CID 64547266
(1R,5R)-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide
CID 154865302
2-[4-(cyclopropanecarbonylamino)butanoylamino]acetic acid
CID 115596329
3-(2-hydroxyethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136968138
5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxolane-3-carboxamide
CID 114826327
N-(5,5,5-trifluoropentyl)cyclopropanecarboxamide
CID 115491611
(3R)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]oxolane-3-carboxamide
CID 125179191
(3S)-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide
CID 136748649

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6R)-7,7-difluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]bicyclo[4.1.0]heptane-3-carboxamide?
The IUPAC name of (1S,3S,6R)-7,7-difluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]bicyclo[4.1.0]heptane-3-carboxamide (CID 167752658) is (1S,3S,6R)-7,7-difluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]bicyclo[4.1.0]heptane-3-carboxamide.
What is the SMILES notation for (1S,3S,6R)-7,7-difluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]bicyclo[4.1.0]heptane-3-carboxamide?
The canonical SMILES for (1S,3S,6R)-7,7-difluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]bicyclo[4.1.0]heptane-3-carboxamide is O=C(NCCCc1n[nH]c(=O)[nH]1)[C@H]1CC[C@@H]2[C@H](C1)C2(F)F.
What is the InChIKey of (1S,3S,6R)-7,7-difluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]bicyclo[4.1.0]heptane-3-carboxamide?
The InChIKey is FWEMUYCQGPQUOM-YIZRAAEISA-N. The full InChI is InChI=1S/C13H18F2N4O2/c14-13(15)8-4-3-7(6-9(8)13)11(20)16-5-1-2-10-17-12(21)19-18-10/h7-9H,1-6H2,(H,16,20)(H2,17,18,19,21)/t7-,8+,9-/m0/s1.
What are the key properties of (1S,3S,6R)-7,7-difluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]bicyclo[4.1.0]heptane-3-carboxamide?
(1S,3S,6R)-7,7-difluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]bicyclo[4.1.0]heptane-3-carboxamide has a molecular weight of 300.31 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6R)-7,7-difluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]bicyclo[4.1.0]heptane-3-carboxamide is sourced from PubChem (CID 167752658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).