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

C18H22FN5O2 — CID 51871903

IUPAC(4R,5S)-N-[(2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1nc(C)n([C@H](C)CNC(=O)[C@H]2ON=C(c3ccc(F)cc3)[C@H]2C)n1
InChIInChI=1S/C18H22FN5O2/c1-10(24-13(4)21-12(3)22-24)9-20-18(25)17-11(2)16(23-26-17)14-5-7-15(19)8-6-14/h5-8,10-11,17H,9H2,1-4H3,(H,20,25)/t10-,11-,17+/m1/s1
InChIKeyGSZWQJQJKWQNNB-AGKHESDQSA-N
MW359.41 g/mol
LogP2.15
Rot. Bonds5

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

(4R,5S)-N-[(2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 51871903) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is (4R,5S)-N-[(2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(4R,5S)-N-[(2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID51871903
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC Name(4R,5S)-N-[(2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1nc(C)n([C@H](C)CNC(=O)[C@H]2ON=C(c3ccc(F)cc3)[C@H]2C)n1
InChIInChI=1S/C18H22FN5O2/c1-10(24-13(4)21-12(3)22-24)9-20-18(25)17-11(2)16(23-26-17)14-5-7-15(19)8-6-14/h5-8,10-11,17H,9H2,1-4H3,(H,20,25)/t10-,11-,17+/m1/s1
InChIKeyGSZWQJQJKWQNNB-AGKHESDQSA-N
XLogP2.15
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-N-[(2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (4R,5S)-N-[(2R)-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 51871903) is (4R,5S)-N-[(2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (4R,5S)-N-[(2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (4R,5S)-N-[(2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1nc(C)n([C@H](C)CNC(=O)[C@H]2ON=C(c3ccc(F)cc3)[C@H]2C)n1.
What is the InChIKey of (4R,5S)-N-[(2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is GSZWQJQJKWQNNB-AGKHESDQSA-N. The full InChI is InChI=1S/C18H22FN5O2/c1-10(24-13(4)21-12(3)22-24)9-20-18(25)17-11(2)16(23-26-17)14-5-7-15(19)8-6-14/h5-8,10-11,17H,9H2,1-4H3,(H,20,25)/t10-,11-,17+/m1/s1.
What are the key properties of (4R,5S)-N-[(2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
(4R,5S)-N-[(2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 359.41 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-N-[(2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 51871903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).