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

C28H30ClFN4O2 — CID 71124952

IUPAC4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(pyridin-4-ylmethyl)benzamide
SMILESCc1cc(C(=O)NCc2ccncc2)ccc1C(C)N1CCC(NC(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C28H30ClFN4O2/c1-18-15-21(27(35)32-17-20-7-11-31-12-8-20)3-5-24(18)19(2)34-13-9-23(10-14-34)33-28(36)22-4-6-26(30)25(29)16-22/h3-8,11-12,15-16,19,23H,9-10,13-14,17H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyLBEBXFOOODEWBG-UHFFFAOYSA-N
MW509.03 g/mol
LogP5.07
Rot. Bonds7

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

4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 71124952) has the molecular formula C28H30ClFN4O2 and a molecular weight of 509.03 g/mol. Its IUPAC name is 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(pyridin-4-ylmethyl)benzamide
PubChem CID71124952
Molecular FormulaC28H30ClFN4O2
Molecular Weight509.03 g/mol
Exact Mass508.20
IUPAC Name4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(pyridin-4-ylmethyl)benzamide
SMILESCc1cc(C(=O)NCc2ccncc2)ccc1C(C)N1CCC(NC(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C28H30ClFN4O2/c1-18-15-21(27(35)32-17-20-7-11-31-12-8-20)3-5-24(18)19(2)34-13-9-23(10-14-34)33-28(36)22-4-6-26(30)25(29)16-22/h3-8,11-12,15-16,19,23H,9-10,13-14,17H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyLBEBXFOOODEWBG-UHFFFAOYSA-N
XLogP5.07
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.03
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 143622689
3-chloro-4-fluoro-N-[1-[1-(4-hydroxyphenyl)ethyl]piperidin-4-yl]benzamide
CID 71124975
3-chloro-N-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-4-fluorobenzamide
CID 24964486
3-chloro-4-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 107231671
3-chloro-4-fluoro-N-[(4-hydroxyphenyl)methyl]benzamide
CID 115731912
N-(1-propan-2-ylpiperidin-4-yl)pyridine-4-carboxamide
CID 25236647
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]pyridine-4-carboxamide
CID 51239202
1-methyl-N-[1-[(1R)-1-pyridin-4-ylethyl]piperidin-4-yl]benzimidazole-5-carboxamide
CID 99696199
N-[[4-(aminomethyl)phenyl]methyl]-3-chloro-4-fluorobenzamide
CID 82880028
4-bromo-3-chloro-N-(pyridin-4-ylmethyl)benzamide
CID 80948919
N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 8590133
4-bromo-3-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 113338678

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(pyridin-4-ylmethyl)benzamide (CID 71124952) is 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(pyridin-4-ylmethyl)benzamide is Cc1cc(C(=O)NCc2ccncc2)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-(pyridin-4-ylmethyl)benzamide?
The InChIKey is LBEBXFOOODEWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN4O2/c1-18-15-21(27(35)32-17-20-7-11-31-12-8-20)3-5-24(18)19(2)34-13-9-23(10-14-34)33-28(36)22-4-6-26(30)25(29)16-22/h3-8,11-12,15-16,19,23H,9-10,13-14,17H2,1-2H3,(H,32,35)(H,33,36).
What are the key properties of 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(pyridin-4-ylmethyl)benzamide?
4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 509.03 g/mol, XLogP of 5.07, 7 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-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 71124952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).