(4R,5R)-3-(4-fluorophenyl)-4-methyl-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C16H18FN5O2 — CID 51871988

IUPAC(4R,5R)-3-(4-fluorophenyl)-4-methyl-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESC[C@@H]1C(c2ccc(F)cc2)=NO[C@H]1C(=O)NC[C@@H](C)n1cncn1
InChIInChI=1S/C16H18FN5O2/c1-10(22-9-18-8-20-22)7-19-16(23)15-11(2)14(21-24-15)12-3-5-13(17)6-4-12/h3-6,8-11,15H,7H2,1-2H3,(H,19,23)/t10-,11-,15-/m1/s1
InChIKeyYRWTYVLKJWIIKV-UEKVPHQBSA-N
MW331.35 g/mol
LogP1.53
Rot. Bonds5

About (4R,5R)-3-(4-fluorophenyl)-4-methyl-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

(4R,5R)-3-(4-fluorophenyl)-4-methyl-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 51871988) has the molecular formula C16H18FN5O2 and a molecular weight of 331.35 g/mol. Its IUPAC name is (4R,5R)-3-(4-fluorophenyl)-4-methyl-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(4R,5R)-3-(4-fluorophenyl)-4-methyl-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID51871988
Molecular FormulaC16H18FN5O2
Molecular Weight331.35 g/mol
Exact Mass331.14
IUPAC Name(4R,5R)-3-(4-fluorophenyl)-4-methyl-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESC[C@@H]1C(c2ccc(F)cc2)=NO[C@H]1C(=O)NC[C@@H](C)n1cncn1
InChIInChI=1S/C16H18FN5O2/c1-10(22-9-18-8-20-22)7-19-16(23)15-11(2)14(21-24-15)12-3-5-13(17)6-4-12/h3-6,8-11,15H,7H2,1-2H3,(H,19,23)/t10-,11-,15-/m1/s1
InChIKeyYRWTYVLKJWIIKV-UEKVPHQBSA-N
XLogP1.53
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 16673219
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16677276
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16677277
3-(4-fluorophenyl)-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493429
3-(4-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493445
3-(4-fluorophenyl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493448
3-(4-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493458
3-(4-fluorophenyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493461
3-(4-fluorophenyl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493465
N-(1-benzyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493468
3-(4-fluorophenyl)-4-methyl-N-[2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46964151
(4S,5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51498024

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3-(4-fluorophenyl)-4-methyl-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (4R,5R)-3-(4-fluorophenyl)-4-methyl-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 51871988) is (4R,5R)-3-(4-fluorophenyl)-4-methyl-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (4R,5R)-3-(4-fluorophenyl)-4-methyl-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (4R,5R)-3-(4-fluorophenyl)-4-methyl-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is C[C@@H]1C(c2ccc(F)cc2)=NO[C@H]1C(=O)NC[C@@H](C)n1cncn1.
What is the InChIKey of (4R,5R)-3-(4-fluorophenyl)-4-methyl-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is YRWTYVLKJWIIKV-UEKVPHQBSA-N. The full InChI is InChI=1S/C16H18FN5O2/c1-10(22-9-18-8-20-22)7-19-16(23)15-11(2)14(21-24-15)12-3-5-13(17)6-4-12/h3-6,8-11,15H,7H2,1-2H3,(H,19,23)/t10-,11-,15-/m1/s1.
What are the key properties of (4R,5R)-3-(4-fluorophenyl)-4-methyl-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
(4R,5R)-3-(4-fluorophenyl)-4-methyl-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 331.35 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3-(4-fluorophenyl)-4-methyl-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 51871988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).