(5R)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C19H15ClFN5O2 — CID 51853826

IUPAC(5R)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ncn(Cc2ccccc2)n1)[C@H]1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C19H15ClFN5O2/c20-13-7-4-8-14(21)17(13)15-9-16(28-25-15)18(27)23-19-22-11-26(24-19)10-12-5-2-1-3-6-12/h1-8,11,16H,9-10H2,(H,23,24,27)/t16-/m1/s1
InChIKeyKMCSBVIPJHETQJ-MRXNPFEDSA-N
MW399.81 g/mol
LogP3.25
Rot. Bonds5

About (5R)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5R)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 51853826) has the molecular formula C19H15ClFN5O2 and a molecular weight of 399.81 g/mol. Its IUPAC name is (5R)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5R)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID51853826
Molecular FormulaC19H15ClFN5O2
Molecular Weight399.81 g/mol
Exact Mass399.09
IUPAC Name(5R)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ncn(Cc2ccccc2)n1)[C@H]1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C19H15ClFN5O2/c20-13-7-4-8-14(21)17(13)15-9-16(28-25-15)18(27)23-19-22-11-26(24-19)10-12-5-2-1-3-6-12/h1-8,11,16H,9-10H2,(H,23,24,27)/t16-/m1/s1
InChIKeyKMCSBVIPJHETQJ-MRXNPFEDSA-N
XLogP3.25
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493466
3-(4-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493445
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491280
3-(4-fluorophenyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493461
(5R)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29089401
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493756
3-(3-bromophenyl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495661
3-(2-chloro-6-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19489476
(5R)-3-(2-chloro-6-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093600
(5S)-3-(2-chloro-6-fluorophenyl)-N-cyclohexyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093576
3-(2-chloro-6-fluorophenyl)-N-(2,5-dimethylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491366
3-(2-chloro-6-fluorophenyl)-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491323

Frequently Asked Questions

What is the IUPAC name of (5R)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5R)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 51853826) is (5R)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5R)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5R)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1ncn(Cc2ccccc2)n1)[C@H]1CC(c2c(F)cccc2Cl)=NO1.
What is the InChIKey of (5R)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is KMCSBVIPJHETQJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H15ClFN5O2/c20-13-7-4-8-14(21)17(13)15-9-16(28-25-15)18(27)23-19-22-11-26(24-19)10-12-5-2-1-3-6-12/h1-8,11,16H,9-10H2,(H,23,24,27)/t16-/m1/s1.
What are the key properties of (5R)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5R)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 399.81 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 51853826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).