4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide

C29H32ClFN4O2 — CID 71124440

IUPAC4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide
SMILESCc1cc(C(=O)NCCc2ccccn2)ccc1C(C)N1CCC(NC(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C29H32ClFN4O2/c1-19-17-21(28(36)33-14-10-23-5-3-4-13-32-23)6-8-25(19)20(2)35-15-11-24(12-16-35)34-29(37)22-7-9-27(31)26(30)18-22/h3-9,13,17-18,20,24H,10-12,14-16H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyJUGWTIUKERSOGB-UHFFFAOYSA-N
MW523.05 g/mol
LogP5.11
Rot. Bonds8

About 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide

4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 71124440) has the molecular formula C29H32ClFN4O2 and a molecular weight of 523.05 g/mol. Its IUPAC name is 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound Name4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide
PubChem CID71124440
Molecular FormulaC29H32ClFN4O2
Molecular Weight523.05 g/mol
Exact Mass522.22
IUPAC Name4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide
SMILESCc1cc(C(=O)NCCc2ccccn2)ccc1C(C)N1CCC(NC(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C29H32ClFN4O2/c1-19-17-21(28(36)33-14-10-23-5-3-4-13-32-23)6-8-25(19)20(2)35-15-11-24(12-16-35)34-29(37)22-7-9-27(31)26(30)18-22/h3-9,13,17-18,20,24H,10-12,14-16H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyJUGWTIUKERSOGB-UHFFFAOYSA-N
XLogP5.11
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.05
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The IUPAC name of 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide (CID 71124440) is 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide is Cc1cc(C(=O)NCCc2ccccn2)ccc1C(C)N1CCC(NC(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is JUGWTIUKERSOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN4O2/c1-19-17-21(28(36)33-14-10-23-5-3-4-13-32-23)6-8-25(19)20(2)35-15-11-24(12-16-35)34-29(37)22-7-9-27(31)26(30)18-22/h3-9,13,17-18,20,24H,10-12,14-16H2,1-2H3,(H,33,36)(H,34,37).
What are the key properties of 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide?
4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 523.05 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 71124440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).