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

C32H35ClF3N3O3 — CID 68519152

IUPAC4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-methyl-2-(1,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]butyl]benzamide
SMILESCc1ccc(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(OC(F)C(F)F)c1
InChIInChI=1S/C32H35ClF3N3O3/c1-21-4-13-27(28(20-21)42-30(36)29(34)35)22-14-18-39(19-15-22)17-3-2-16-37-31(40)23-7-11-26(12-8-23)38-32(41)24-5-9-25(33)10-6-24/h4-13,20,22,29-30H,2-3,14-19H2,1H3,(H,37,40)(H,38,41)
InChIKeyTYGDZVHAUXIHTI-UHFFFAOYSA-N
MW602.10 g/mol
LogP7.23
Rot. Bonds12

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

4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-methyl-2-(1,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]butyl]benzamide (PubChem CID 68519152) has the molecular formula C32H35ClF3N3O3 and a molecular weight of 602.10 g/mol. Its IUPAC name is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-methyl-2-(1,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-methyl-2-(1,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]butyl]benzamide
PubChem CID68519152
Molecular FormulaC32H35ClF3N3O3
Molecular Weight602.10 g/mol
Exact Mass601.23
IUPAC Name4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-methyl-2-(1,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]butyl]benzamide
SMILESCc1ccc(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(OC(F)C(F)F)c1
InChIInChI=1S/C32H35ClF3N3O3/c1-21-4-13-27(28(20-21)42-30(36)29(34)35)22-14-18-39(19-15-22)17-3-2-16-37-31(40)23-7-11-26(12-8-23)38-32(41)24-5-9-25(33)10-6-24/h4-13,20,22,29-30H,2-3,14-19H2,1H3,(H,37,40)(H,38,41)
InChIKeyTYGDZVHAUXIHTI-UHFFFAOYSA-N
XLogP7.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.10
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-methyl-2-(1,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]butyl]benzamide?
The IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-methyl-2-(1,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]butyl]benzamide (CID 68519152) is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-methyl-2-(1,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]butyl]benzamide.
What is the SMILES notation for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-methyl-2-(1,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]butyl]benzamide?
The canonical SMILES for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-methyl-2-(1,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]butyl]benzamide is Cc1ccc(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(OC(F)C(F)F)c1.
What is the InChIKey of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-methyl-2-(1,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]butyl]benzamide?
The InChIKey is TYGDZVHAUXIHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF3N3O3/c1-21-4-13-27(28(20-21)42-30(36)29(34)35)22-14-18-39(19-15-22)17-3-2-16-37-31(40)23-7-11-26(12-8-23)38-32(41)24-5-9-25(33)10-6-24/h4-13,20,22,29-30H,2-3,14-19H2,1H3,(H,37,40)(H,38,41).
What are the key properties of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-methyl-2-(1,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]butyl]benzamide?
4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-methyl-2-(1,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]butyl]benzamide has a molecular weight of 602.10 g/mol, XLogP of 7.23, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-[4-methyl-2-(1,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]butyl]benzamide is sourced from PubChem (CID 68519152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).