N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N-phenylpropanamide

C33H34Cl2F6N4O2 — CID 44536883

About N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N-phenylpropanamide

N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N-phenylpropanamide (PubChem CID 44536883) has the molecular formula C33H34Cl2F6N4O2 and a molecular weight of 703.56 g/mol. Its IUPAC name is N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N-phenylpropanamide.

Molecular Properties

• Compound Name: N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N-phenylpropanamide
• PubChem CID: 44536883
• Molecular Formula: C33H34Cl2F6N4O2
• Molecular Weight: 703.56 g/mol
• Exact Mass: 702.20
• IUPAC Name: N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N-phenylpropanamide
• SMILES: CCC(=O)N(c1ccccc1)C1CCN(CCCC(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C33H34Cl2F6N4O2/c1-2-30(46)45(25-7-4-3-5-8-25)26-12-15-44(16-13-26)14-6-9-29(21-10-11-27(34)28(35)17-21)43-31(47)42-24-19-22(32(36,37)38)18-23(20-24)33(39,40)41/h3-5,7-8,10-11,17-20,26,29H,2,6,9,12-16H2,1H3,(H2,42,43,47)
• InChIKey: BDNFLJUVYRSWSN-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.56
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N-phenylpropanamide?

The IUPAC name of N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N-phenylpropanamide (CID 44536883) is N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N-phenylpropanamide.

What is the SMILES notation for N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N-phenylpropanamide?

The canonical SMILES for N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N-phenylpropanamide is CCC(=O)N(c1ccccc1)C1CCN(CCCC(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1.

What is the InChIKey of N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N-phenylpropanamide?

The InChIKey is BDNFLJUVYRSWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2F6N4O2/c1-2-30(46)45(25-7-4-3-5-8-25)26-12-15-44(16-13-26)14-6-9-29(21-10-11-27(34)28(35)17-21)43-31(47)42-24-19-22(32(36,37)38)18-23(20-24)33(39,40)41/h3-5,7-8,10-11,17-20,26,29H,2,6,9,12-16H2,1H3,(H2,42,43,47).

What are the key properties of N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N-phenylpropanamide?

N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N-phenylpropanamide has a molecular weight of 703.56 g/mol, XLogP of 9.58, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N-phenylpropanamide is sourced from PubChem (CID 44536883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).