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

C26H23ClF3N3O3 — CID 127044435

IUPAC3-chloro-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(Cl)cc(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C26H23ClF3N3O3/c1-16-4-5-21(32-24(34)18-11-19(26(28,29)30)13-20(27)12-18)14-23(16)36-22-6-9-33(10-7-22)25(35)17-3-2-8-31-15-17/h2-5,8,11-15,22H,6-7,9-10H2,1H3,(H,32,34)
InChIKeyMWTBNHSPTKRPIN-UHFFFAOYSA-N
MW517.94 g/mol
LogP6.00
Rot. Bonds5

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

3-chloro-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide (PubChem CID 127044435) has the molecular formula C26H23ClF3N3O3 and a molecular weight of 517.94 g/mol. Its IUPAC name is 3-chloro-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide
PubChem CID127044435
Molecular FormulaC26H23ClF3N3O3
Molecular Weight517.94 g/mol
Exact Mass517.14
IUPAC Name3-chloro-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(Cl)cc(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C26H23ClF3N3O3/c1-16-4-5-21(32-24(34)18-11-19(26(28,29)30)13-20(27)12-18)14-23(16)36-22-6-9-33(10-7-22)25(35)17-3-2-8-31-15-17/h2-5,8,11-15,22H,6-7,9-10H2,1H3,(H,32,34)
InChIKeyMWTBNHSPTKRPIN-UHFFFAOYSA-N
XLogP6.00
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.94
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide (CID 127044435) is 3-chloro-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(Cl)cc(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of 3-chloro-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is MWTBNHSPTKRPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3O3/c1-16-4-5-21(32-24(34)18-11-19(26(28,29)30)13-20(27)12-18)14-23(16)36-22-6-9-33(10-7-22)25(35)17-3-2-8-31-15-17/h2-5,8,11-15,22H,6-7,9-10H2,1H3,(H,32,34).
What are the key properties of 3-chloro-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide?
3-chloro-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 517.94 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 127044435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).