1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]imidazolidin-2-one

C31H32Cl2F6N4O3 — CID 87317646

IUPAC1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
SMILESCC(=O)N1CCC(C(=O)N2CC[C@@H](N3CCN(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3=O)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C31H32Cl2F6N4O3/c1-18(44)40-7-4-20(5-8-40)28(45)41-9-6-27(24(17-41)21-2-3-25(32)26(33)14-21)43-11-10-42(29(43)46)16-19-12-22(30(34,35)36)15-23(13-19)31(37,38)39/h2-3,12-15,20,24,27H,4-11,16-17H2,1H3/t24-,27+/m0/s1
InChIKeyBDRJTJRYTHZXHG-RPLLCQBOSA-N
MW693.52 g/mol
LogP6.91
Rot. Bonds5

About 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]imidazolidin-2-one

1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]imidazolidin-2-one (PubChem CID 87317646) has the molecular formula C31H32Cl2F6N4O3 and a molecular weight of 693.52 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]methyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
PubChem CID87317646
Molecular FormulaC31H32Cl2F6N4O3
Molecular Weight693.52 g/mol
Exact Mass692.18
IUPAC Name1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
SMILESCC(=O)N1CCC(C(=O)N2CC[C@@H](N3CCN(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3=O)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C31H32Cl2F6N4O3/c1-18(44)40-7-4-20(5-8-40)28(45)41-9-6-27(24(17-41)21-2-3-25(32)26(33)14-21)43-11-10-42(29(43)46)16-19-12-22(30(34,35)36)15-23(13-19)31(37,38)39/h2-3,12-15,20,24,27H,4-11,16-17H2,1H3/t24-,27+/m0/s1
InChIKeyBDRJTJRYTHZXHG-RPLLCQBOSA-N
XLogP6.91
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.52
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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]methyl]imidazolidin-2-one?
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]methyl]imidazolidin-2-one (CID 87317646) is 1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]imidazolidin-2-one.
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]methyl]imidazolidin-2-one?
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]methyl]imidazolidin-2-one is CC(=O)N1CCC(C(=O)N2CC[C@@H](N3CCN(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3=O)[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]methyl]imidazolidin-2-one?
The InChIKey is BDRJTJRYTHZXHG-RPLLCQBOSA-N. The full InChI is InChI=1S/C31H32Cl2F6N4O3/c1-18(44)40-7-4-20(5-8-40)28(45)41-9-6-27(24(17-41)21-2-3-25(32)26(33)14-21)43-11-10-42(29(43)46)16-19-12-22(30(34,35)36)15-23(13-19)31(37,38)39/h2-3,12-15,20,24,27H,4-11,16-17H2,1H3/t24-,27+/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]methyl]imidazolidin-2-one?
1-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]imidazolidin-2-one has a molecular weight of 693.52 g/mol, XLogP of 6.91, 5 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]methyl]imidazolidin-2-one is sourced from PubChem (CID 87317646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).