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

C29H32ClFN4O2 — CID 71124443

IUPAC4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]benzamide
SMILESCc1cc(C(=O)NCc2ncccc2C)ccc1C(C)N1CCC(NC(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C29H32ClFN4O2/c1-18-5-4-12-32-27(18)17-33-28(36)21-6-8-24(19(2)15-21)20(3)35-13-10-23(11-14-35)34-29(37)22-7-9-26(31)25(30)16-22/h4-9,12,15-16,20,23H,10-11,13-14,17H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyFJYSHOKVDUYHHB-UHFFFAOYSA-N
MW523.05 g/mol
LogP5.38
Rot. Bonds7

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

4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]benzamide (PubChem CID 71124443) 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-[(3-methyl-2-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]benzamide
PubChem CID71124443
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-[(3-methyl-2-pyridinyl)methyl]benzamide
SMILESCc1cc(C(=O)NCc2ncccc2C)ccc1C(C)N1CCC(NC(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C29H32ClFN4O2/c1-18-5-4-12-32-27(18)17-33-28(36)21-6-8-24(19(2)15-21)20(3)35-13-10-23(11-14-35)34-29(37)22-7-9-26(31)25(30)16-22/h4-9,12,15-16,20,23H,10-11,13-14,17H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyFJYSHOKVDUYHHB-UHFFFAOYSA-N
XLogP5.38
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.05
LogP ≤ 55.38
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-[(3-methyl-2-pyridinyl)methyl]benzamide?
The IUPAC name of 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]benzamide (CID 71124443) is 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]benzamide.
What is the SMILES notation for 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]benzamide?
The canonical SMILES for 4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]benzamide is Cc1cc(C(=O)NCc2ncccc2C)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-[(3-methyl-2-pyridinyl)methyl]benzamide?
The InChIKey is FJYSHOKVDUYHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN4O2/c1-18-5-4-12-32-27(18)17-33-28(36)21-6-8-24(19(2)15-21)20(3)35-13-10-23(11-14-35)34-29(37)22-7-9-26(31)25(30)16-22/h4-9,12,15-16,20,23H,10-11,13-14,17H2,1-3H3,(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-[(3-methyl-2-pyridinyl)methyl]benzamide?
4-[1-[4-[(3-chloro-4-fluorobenzoyl)amino]piperidin-1-yl]ethyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]benzamide has a molecular weight of 523.05 g/mol, XLogP of 5.38, 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-[(3-methyl-2-pyridinyl)methyl]benzamide is sourced from PubChem (CID 71124443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).