3-chloro-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide

C24H21ClF3N3O4 — CID 127044436

IUPAC3-chloro-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(Cl)cc(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2ccno2)CC1
InChIInChI=1S/C24H21ClF3N3O4/c1-14-2-3-18(30-22(32)15-10-16(24(26,27)28)12-17(25)11-15)13-21(14)34-19-5-8-31(9-6-19)23(33)20-4-7-29-35-20/h2-4,7,10-13,19H,5-6,8-9H2,1H3,(H,30,32)
InChIKeyJNSHRUDQFIKOMH-UHFFFAOYSA-N
MW507.90 g/mol
LogP5.59
Rot. Bonds5

About 3-chloro-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide

3-chloro-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide (PubChem CID 127044436) has the molecular formula C24H21ClF3N3O4 and a molecular weight of 507.90 g/mol. Its IUPAC name is 3-chloro-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide
PubChem CID127044436
Molecular FormulaC24H21ClF3N3O4
Molecular Weight507.90 g/mol
Exact Mass507.12
IUPAC Name3-chloro-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(Cl)cc(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2ccno2)CC1
InChIInChI=1S/C24H21ClF3N3O4/c1-14-2-3-18(30-22(32)15-10-16(24(26,27)28)12-17(25)11-15)13-21(14)34-19-5-8-31(9-6-19)23(33)20-4-7-29-35-20/h2-4,7,10-13,19H,5-6,8-9H2,1H3,(H,30,32)
InChIKeyJNSHRUDQFIKOMH-UHFFFAOYSA-N
XLogP5.59
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.90
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide (CID 127044436) is 3-chloro-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(Cl)cc(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2ccno2)CC1.
What is the InChIKey of 3-chloro-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is JNSHRUDQFIKOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O4/c1-14-2-3-18(30-22(32)15-10-16(24(26,27)28)12-17(25)11-15)13-21(14)34-19-5-8-31(9-6-19)23(33)20-4-7-29-35-20/h2-4,7,10-13,19H,5-6,8-9H2,1H3,(H,30,32).
What are the key properties of 3-chloro-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide?
3-chloro-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 507.90 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 127044436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).