4-(4-fluorophenyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide

C21H21FN4O2 — CID 49422466

IUPAC4-(4-fluorophenyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide
SMILESCc1nc(-c2ccc(NC(=O)C3(c4ccc(F)cc4)CCOCC3)cc2)n[nH]1
InChIInChI=1S/C21H21FN4O2/c1-14-23-19(26-25-14)15-2-8-18(9-3-15)24-20(27)21(10-12-28-13-11-21)16-4-6-17(22)7-5-16/h2-9H,10-13H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyAEFKSMQYJJFBHB-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.61
Rot. Bonds4

About 4-(4-fluorophenyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide

4-(4-fluorophenyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide (PubChem CID 49422466) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide
PubChem CID49422466
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name4-(4-fluorophenyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide
SMILESCc1nc(-c2ccc(NC(=O)C3(c4ccc(F)cc4)CCOCC3)cc2)n[nH]1
InChIInChI=1S/C21H21FN4O2/c1-14-23-19(26-25-14)15-2-8-18(9-3-15)24-20(27)21(10-12-28-13-11-21)16-4-6-17(22)7-5-16/h2-9H,10-13H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyAEFKSMQYJJFBHB-UHFFFAOYSA-N
XLogP3.61
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-carbamoylphenyl)-4-(4-fluorophenyl)oxane-4-carboxamide
CID 27456693
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(3-fluorophenyl)oxane-4-carboxamide
CID 120567027
1-amino-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]cyclopentane-1-carboxamide
CID 119311512
N-[4-(dimethylamino)-3-methylphenyl]-4-(4-fluorophenyl)oxane-4-carboxamide
CID 60582638
4-(4-fluorophenyl)-N-(4-methyl-2-pyridinyl)oxane-4-carboxamide
CID 27456641
4-(4-fluorophenyl)-N-(6-methoxy-2-methyl-3-pyridinyl)oxane-4-carboxamide
CID 99620718
N-(4-butoxy-3,5-dimethylphenyl)-4-(4-fluorophenyl)oxane-4-carboxamide
CID 100683972
4-(4-fluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]oxane-4-carboxamide
CID 75417143
N-(4-fluorophenyl)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]cyclopropane-1-carboxamide
CID 172890736
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)oxan-4-yl]benzamide
CID 67962233
4-(4-fluorophenyl)-N-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]oxane-4-carboxamide
CID 100683391
1-(4-fluorophenyl)-N-[4-(7-methylimidazo[1,2-a]pyridin-2-yl)phenyl]cyclopropane-1-carboxamide
CID 122284748

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide (CID 49422466) is 4-(4-fluorophenyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide is Cc1nc(-c2ccc(NC(=O)C3(c4ccc(F)cc4)CCOCC3)cc2)n[nH]1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide?
The InChIKey is AEFKSMQYJJFBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-14-23-19(26-25-14)15-2-8-18(9-3-15)24-20(27)21(10-12-28-13-11-21)16-4-6-17(22)7-5-16/h2-9H,10-13H2,1H3,(H,24,27)(H,23,25,26).
What are the key properties of 4-(4-fluorophenyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide?
4-(4-fluorophenyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide has a molecular weight of 380.42 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 49422466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).