N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide

About N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide

N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide (PubChem CID 73449837) has the molecular formula C37H39Cl2F4N3O2 and a molecular weight of 704.64 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name	N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide
PubChem CID	73449837
Molecular Formula	C37H39Cl2F4N3O2
Molecular Weight	704.64 g/mol
Exact Mass	703.24
IUPAC Name	N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide
SMILES	O=C(C=Cc1ccc(C(F)(F)F)cc1)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChI	InChI=1S/C37H39Cl2F4N3O2/c38-33-12-11-32(25-34(33)39)46(19-1-18-44-20-14-28(15-21-44)24-27-4-9-31(40)10-5-27)36(48)29-16-22-45(23-17-29)35(47)13-6-26-2-7-30(8-3-26)37(41,42)43/h2-13,25,28-29H,1,14-24H2
InChIKey	ULFZJOULZKLIEH-UHFFFAOYSA-N
XLogP	8.78
TPSA	43.86 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	10
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.64
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide?

The IUPAC name of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide (CID 73449837) is N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide.

What is the SMILES notation for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide?

The canonical SMILES for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide is O=C(C=Cc1ccc(C(F)(F)F)cc1)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1.

What is the InChIKey of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide?

The InChIKey is ULFZJOULZKLIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39Cl2F4N3O2/c38-33-12-11-32(25-34(33)39)46(19-1-18-44-20-14-28(15-21-44)24-27-4-9-31(40)10-5-27)36(48)29-16-22-45(23-17-29)35(47)13-6-26-2-7-30(8-3-26)37(41,42)43/h2-13,25,28-29H,1,14-24H2.

What are the key properties of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide?

N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide has a molecular weight of 704.64 g/mol, XLogP of 8.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 73449837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).