2-chloro-4-fluoro-N-[[2-methoxy-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]benzamide

C18H15ClFN5O3 — CID 12987324

IUPAC2-chloro-4-fluoro-N-[[2-methoxy-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]benzamide
SMILESCOc1cc(-c2n[nH]c(C)n2)ccc1NC(=O)NC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C18H15ClFN5O3/c1-9-21-16(25-24-9)10-3-6-14(15(7-10)28-2)22-18(27)23-17(26)12-5-4-11(20)8-13(12)19/h3-8H,1-2H3,(H,21,24,25)(H2,22,23,26,27)
InChIKeyVRYNPVNQHLJZRI-UHFFFAOYSA-N
MW403.80 g/mol
LogP3.54
Rot. Bonds4

About 2-chloro-4-fluoro-N-[[2-methoxy-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]benzamide

2-chloro-4-fluoro-N-[[2-methoxy-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]benzamide (PubChem CID 12987324) has the molecular formula C18H15ClFN5O3 and a molecular weight of 403.80 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[[2-methoxy-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[[2-methoxy-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]benzamide
PubChem CID12987324
Molecular FormulaC18H15ClFN5O3
Molecular Weight403.80 g/mol
Exact Mass403.08
IUPAC Name2-chloro-4-fluoro-N-[[2-methoxy-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]benzamide
SMILESCOc1cc(-c2n[nH]c(C)n2)ccc1NC(=O)NC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C18H15ClFN5O3/c1-9-21-16(25-24-9)10-3-6-14(15(7-10)28-2)22-18(27)23-17(26)12-5-4-11(20)8-13(12)19/h3-8H,1-2H3,(H,21,24,25)(H2,22,23,26,27)
InChIKeyVRYNPVNQHLJZRI-UHFFFAOYSA-N
XLogP3.54
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.80
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-chloro-4-fluoro-N-[[2-methoxy-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]benzamide with MolForge

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Related Compounds

3-chloro-4-[(2-chloro-4-fluorobenzoyl)carbamoylamino]benzoic acid
CID 11617637
(2-chloro-4,5-dimethoxyphenyl)-(2-chloro-4-fluorophenyl)methanone
CID 43162222
4-chloro-N-(4-fluoro-2-methoxyphenyl)-6-methylpyridine-3-carboxamide
CID 81227053
2-chloro-4-fluoro-N-[4-(methanesulfonamido)-3-methoxyphenyl]benzamide
CID 37259546
N-(2-chloro-5-fluorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide
CID 107530898
2-chloro-4-fluoro-N-(4-fluoro-2-methylphenyl)benzamide
CID 6468797
2-bromo-4-chloro-N-(4-fluoro-2-methoxyphenyl)benzamide
CID 103763825
methyl 4-[[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methoxyphenyl]carbamoyl]-1H-imidazole-5-carboxylate
CID 118418950
3-amino-N-(4-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 64525066
2,5-dichloro-N-(4-fluoro-2-methoxyphenyl)pyridine-4-carboxamide
CID 114918264
4-[(4-fluoro-2-methylbenzoyl)amino]-3-methoxybenzoic acid
CID 137374056
2-chloro-4-fluoro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 8884469

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[[2-methoxy-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[[2-methoxy-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]benzamide (CID 12987324) is 2-chloro-4-fluoro-N-[[2-methoxy-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[[2-methoxy-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[[2-methoxy-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]benzamide is COc1cc(-c2n[nH]c(C)n2)ccc1NC(=O)NC(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[[2-methoxy-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]benzamide?
The InChIKey is VRYNPVNQHLJZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN5O3/c1-9-21-16(25-24-9)10-3-6-14(15(7-10)28-2)22-18(27)23-17(26)12-5-4-11(20)8-13(12)19/h3-8H,1-2H3,(H,21,24,25)(H2,22,23,26,27).
What are the key properties of 2-chloro-4-fluoro-N-[[2-methoxy-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]benzamide?
2-chloro-4-fluoro-N-[[2-methoxy-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]benzamide has a molecular weight of 403.80 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[[2-methoxy-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]benzamide is sourced from PubChem (CID 12987324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).