N-[4-[4-[2,4-bis(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide

C31H30ClF6N3O2 — CID 44532388

IUPACN-[4-[4-[2,4-bis(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide
SMILESO=C(NCCCCN1CCC(c2ccc(C(F)(F)F)cc2C(F)(F)F)CC1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H30ClF6N3O2/c32-24-8-3-22(4-9-24)29(43)40-25-10-5-21(6-11-25)28(42)39-15-1-2-16-41-17-13-20(14-18-41)26-12-7-23(30(33,34)35)19-27(26)31(36,37)38/h3-12,19-20H,1-2,13-18H2,(H,39,42)(H,40,43)
InChIKeyNOLSGGMBMXDMOJ-UHFFFAOYSA-N
MW626.04 g/mol
LogP8.02
Rot. Bonds9

About N-[4-[4-[2,4-bis(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide

N-[4-[4-[2,4-bis(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide (PubChem CID 44532388) has the molecular formula C31H30ClF6N3O2 and a molecular weight of 626.04 g/mol. Its IUPAC name is N-[4-[4-[2,4-bis(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-[4-[4-[2,4-bis(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide
PubChem CID44532388
Molecular FormulaC31H30ClF6N3O2
Molecular Weight626.04 g/mol
Exact Mass625.19
IUPAC NameN-[4-[4-[2,4-bis(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide
SMILESO=C(NCCCCN1CCC(c2ccc(C(F)(F)F)cc2C(F)(F)F)CC1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H30ClF6N3O2/c32-24-8-3-22(4-9-24)29(43)40-25-10-5-21(6-11-25)28(42)39-15-1-2-16-41-17-13-20(14-18-41)26-12-7-23(30(33,34)35)19-27(26)31(36,37)38/h3-12,19-20H,1-2,13-18H2,(H,39,42)(H,40,43)
InChIKeyNOLSGGMBMXDMOJ-UHFFFAOYSA-N
XLogP8.02
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.04
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[4-[2,4-bis(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2,4-bis(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide?
The IUPAC name of N-[4-[4-[2,4-bis(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide (CID 44532388) is N-[4-[4-[2,4-bis(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide.
What is the SMILES notation for N-[4-[4-[2,4-bis(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide?
The canonical SMILES for N-[4-[4-[2,4-bis(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide is O=C(NCCCCN1CCC(c2ccc(C(F)(F)F)cc2C(F)(F)F)CC1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-[4-[2,4-bis(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide?
The InChIKey is NOLSGGMBMXDMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF6N3O2/c32-24-8-3-22(4-9-24)29(43)40-25-10-5-21(6-11-25)28(42)39-15-1-2-16-41-17-13-20(14-18-41)26-12-7-23(30(33,34)35)19-27(26)31(36,37)38/h3-12,19-20H,1-2,13-18H2,(H,39,42)(H,40,43).
What are the key properties of N-[4-[4-[2,4-bis(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide?
N-[4-[4-[2,4-bis(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide has a molecular weight of 626.04 g/mol, XLogP of 8.02, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2,4-bis(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-4-[(4-chlorobenzoyl)amino]benzamide is sourced from PubChem (CID 44532388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).