1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea

C30H32Cl2F6N4O3 — CID 73265450

About 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea

1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea (PubChem CID 73265450) has the molecular formula C30H32Cl2F6N4O3 and a molecular weight of 681.51 g/mol. Its IUPAC name is 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea.

Molecular Properties

• Compound Name: 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
• PubChem CID: 73265450
• Molecular Formula: C30H32Cl2F6N4O3
• Molecular Weight: 681.51 g/mol
• Exact Mass: 680.18
• IUPAC Name: 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea
• SMILES: CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
• InChI: InChI=1S/C30H32Cl2F6N4O3/c1-17(43)41-9-6-18(7-10-41)27(44)42-11-8-26(23(16-42)19-4-5-24(31)25(32)12-19)40(3)28(45)39(2)22-14-20(29(33,34)35)13-21(15-22)30(36,37)38/h4-5,12-15,18,23,26H,6-11,16H2,1-3H3/t23-,26+/m0/s1
• InChIKey: ZDJFLHCNTGAWQS-JYFHCDHNSA-N
• XLogP: 7.16
• TPSA: 64.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.51
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea?

The IUPAC name of 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea (CID 73265450) is 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea.

What is the SMILES notation for 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea?

The canonical SMILES for 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea is CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1.

What is the InChIKey of 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea?

The InChIKey is ZDJFLHCNTGAWQS-JYFHCDHNSA-N. The full InChI is InChI=1S/C30H32Cl2F6N4O3/c1-17(43)41-9-6-18(7-10-41)27(44)42-11-8-26(23(16-42)19-4-5-24(31)25(32)12-19)40(3)28(45)39(2)22-14-20(29(33,34)35)13-21(15-22)30(36,37)38/h4-5,12-15,18,23,26H,6-11,16H2,1-3H3/t23-,26+/m0/s1.

What are the key properties of 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea?

1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea has a molecular weight of 681.51 g/mol, XLogP of 7.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-1,3-dimethylurea is sourced from PubChem (CID 73265450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).