N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide

C22H23FN4O2 — CID 95350222

IUPACN-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESO=C(N[C@H](c1ccc(F)cc1)C1CCCC1)C1=NCC(=O)N(c2ccccc2)N1
InChIInChI=1S/C22H23FN4O2/c23-17-12-10-16(11-13-17)20(15-6-4-5-7-15)25-22(29)21-24-14-19(28)27(26-21)18-8-2-1-3-9-18/h1-3,8-13,15,20H,4-7,14H2,(H,24,26)(H,25,29)/t20-/m0/s1
InChIKeyNKLTZXOHFWSOQV-FQEVSTJZSA-N
MW394.45 g/mol
LogP3.12
Rot. Bonds5

About N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide

N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide (PubChem CID 95350222) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
PubChem CID95350222
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC NameN-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESO=C(N[C@H](c1ccc(F)cc1)C1CCCC1)C1=NCC(=O)N(c2ccccc2)N1
InChIInChI=1S/C22H23FN4O2/c23-17-12-10-16(11-13-17)20(15-6-4-5-7-15)25-22(29)21-24-14-19(28)27(26-21)18-8-2-1-3-9-18/h1-3,8-13,15,20H,4-7,14H2,(H,24,26)(H,25,29)/t20-/m0/s1
InChIKeyNKLTZXOHFWSOQV-FQEVSTJZSA-N
XLogP3.12
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The IUPAC name of N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide (CID 95350222) is N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide.
What is the SMILES notation for N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The canonical SMILES for N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide is O=C(N[C@H](c1ccc(F)cc1)C1CCCC1)C1=NCC(=O)N(c2ccccc2)N1.
What is the InChIKey of N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The InChIKey is NKLTZXOHFWSOQV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23FN4O2/c23-17-12-10-16(11-13-17)20(15-6-4-5-7-15)25-22(29)21-24-14-19(28)27(26-21)18-8-2-1-3-9-18/h1-3,8-13,15,20H,4-7,14H2,(H,24,26)(H,25,29)/t20-/m0/s1.
What are the key properties of N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide is sourced from PubChem (CID 95350222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).