N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide

C13H13F3N2O2S — CID 111661550

IUPACN-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide
SMILESO=C(N[C@@H]1C=C[C@H](CO)C1)c1cccnc1SC(F)(F)F
InChIInChI=1S/C13H13F3N2O2S/c14-13(15,16)21-12-10(2-1-5-17-12)11(20)18-9-4-3-8(6-9)7-19/h1-5,8-9,19H,6-7H2,(H,18,20)/t8-,9+/m0/s1
InChIKeyCDYGUAFFNQWABC-DTWKUNHWSA-N
MW318.32 g/mol
LogP2.36
Rot. Bonds4

About N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide

N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide (PubChem CID 111661550) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide
PubChem CID111661550
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC NameN-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide
SMILESO=C(N[C@@H]1C=C[C@H](CO)C1)c1cccnc1SC(F)(F)F
InChIInChI=1S/C13H13F3N2O2S/c14-13(15,16)21-12-10(2-1-5-17-12)11(20)18-9-4-3-8(6-9)7-19/h1-5,8-9,19H,6-7H2,(H,18,20)/t8-,9+/m0/s1
InChIKeyCDYGUAFFNQWABC-DTWKUNHWSA-N
XLogP2.36
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide?
The IUPAC name of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide (CID 111661550) is N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide is O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccnc1SC(F)(F)F.
What is the InChIKey of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide?
The InChIKey is CDYGUAFFNQWABC-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c14-13(15,16)21-12-10(2-1-5-17-12)11(20)18-9-4-3-8(6-9)7-19/h1-5,8-9,19H,6-7H2,(H,18,20)/t8-,9+/m0/s1.
What are the key properties of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide?
N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide has a molecular weight of 318.32 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide is sourced from PubChem (CID 111661550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).