[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]cyclohexyl]carbamic acid

C31H34F7N3O4 — CID 87620705

IUPAC[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]cyclohexyl]carbamic acid
SMILESCc1cc(F)ccc1C1CN(C(=O)C2CCC(NC(=O)O)CC2)CCC1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H34F7N3O4/c1-17-11-22(32)5-8-24(17)26-16-41(27(42)19-3-6-23(7-4-19)39-29(44)45)10-9-25(26)28(43)40(2)15-18-12-20(30(33,34)35)14-21(13-18)31(36,37)38/h5,8,11-14,19,23,25-26,39H,3-4,6-7,9-10,15-16H2,1-2H3,(H,44,45)
InChIKeyKWYZQISFXMRKOC-UHFFFAOYSA-N
MW645.62 g/mol
LogP6.59
Rot. Bonds6

About [4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]cyclohexyl]carbamic acid

[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]cyclohexyl]carbamic acid (PubChem CID 87620705) has the molecular formula C31H34F7N3O4 and a molecular weight of 645.62 g/mol. Its IUPAC name is [4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]cyclohexyl]carbamic acid
PubChem CID87620705
Molecular FormulaC31H34F7N3O4
Molecular Weight645.62 g/mol
Exact Mass645.24
IUPAC Name[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]cyclohexyl]carbamic acid
SMILESCc1cc(F)ccc1C1CN(C(=O)C2CCC(NC(=O)O)CC2)CCC1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H34F7N3O4/c1-17-11-22(32)5-8-24(17)26-16-41(27(42)19-3-6-23(7-4-19)39-29(44)45)10-9-25(26)28(43)40(2)15-18-12-20(30(33,34)35)14-21(13-18)31(36,37)38/h5,8,11-14,19,23,25-26,39H,3-4,6-7,9-10,15-16H2,1-2H3,(H,44,45)
InChIKeyKWYZQISFXMRKOC-UHFFFAOYSA-N
XLogP6.59
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.62
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]cyclohexyl]carbamic acid?
The IUPAC name of [4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]cyclohexyl]carbamic acid (CID 87620705) is [4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]cyclohexyl]carbamic acid is Cc1cc(F)ccc1C1CN(C(=O)C2CCC(NC(=O)O)CC2)CCC1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]cyclohexyl]carbamic acid?
The InChIKey is KWYZQISFXMRKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F7N3O4/c1-17-11-22(32)5-8-24(17)26-16-41(27(42)19-3-6-23(7-4-19)39-29(44)45)10-9-25(26)28(43)40(2)15-18-12-20(30(33,34)35)14-21(13-18)31(36,37)38/h5,8,11-14,19,23,25-26,39H,3-4,6-7,9-10,15-16H2,1-2H3,(H,44,45).
What are the key properties of [4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]cyclohexyl]carbamic acid?
[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]cyclohexyl]carbamic acid has a molecular weight of 645.62 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 87620705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).