N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxamide

C33H36F7N3O4 — CID 140531336

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxamide
SMILESCc1cc(F)ccc1C1CN(C(=O)C2CCN(C(=O)CO)CC2)CCC1C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C33H36F7N3O4/c1-19-12-24(34)2-5-26(19)28-17-42(30(46)21-6-9-41(10-7-21)29(45)18-44)11-8-27(28)31(47)43(25-3-4-25)16-20-13-22(32(35,36)37)15-23(14-20)33(38,39)40/h2,5,12-15,21,25,27-28,44H,3-4,6-11,16-18H2,1H3
InChIKeyYQDJAAHIKJZLHB-UHFFFAOYSA-N
MW671.65 g/mol
LogP5.53
Rot. Bonds7

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxamide (PubChem CID 140531336) has the molecular formula C33H36F7N3O4 and a molecular weight of 671.65 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxamide
PubChem CID140531336
Molecular FormulaC33H36F7N3O4
Molecular Weight671.65 g/mol
Exact Mass671.26
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxamide
SMILESCc1cc(F)ccc1C1CN(C(=O)C2CCN(C(=O)CO)CC2)CCC1C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C33H36F7N3O4/c1-19-12-24(34)2-5-26(19)28-17-42(30(46)21-6-9-41(10-7-21)29(45)18-44)11-8-27(28)31(47)43(25-3-4-25)16-20-13-22(32(35,36)37)15-23(14-20)33(38,39)40/h2,5,12-15,21,25,27-28,44H,3-4,6-11,16-18H2,1H3
InChIKeyYQDJAAHIKJZLHB-UHFFFAOYSA-N
XLogP5.53
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.65
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)azetidine-3-carbonyl]-N-methylpiperidine-4-carboxamide
CID 87762090
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxy-3-methylbutanoyl)piperidine-4-carboxamide
CID 87762052
1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 73032350
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methylpiperidine-4-carboxamide
CID 140531352
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidine-4-carboxamide
CID 87762054
(3R,4R)-1-(1-acetylpiperidin-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide;hydrochloride
CID 87762899
[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]cyclohexyl]carbamic acid
CID 87620705
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(1-methyl-2,6-dioxopiperidine-4-carbonyl)piperidine-4-carboxamide
CID 87619283
(3R,4R)-1-(4-acetamidocyclohexanecarbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 87619975
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]sulfonyl-N-methylpiperidine-4-carboxamide
CID 87763196
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride
CID 87762070
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(1-oxamoylpiperidine-3-carbonyl)piperidine-4-carboxamide
CID 87762773

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxamide (CID 140531336) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxamide is Cc1cc(F)ccc1C1CN(C(=O)C2CCN(C(=O)CO)CC2)CCC1C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxamide?
The InChIKey is YQDJAAHIKJZLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F7N3O4/c1-19-12-24(34)2-5-26(19)28-17-42(30(46)21-6-9-41(10-7-21)29(45)18-44)11-8-27(28)31(47)43(25-3-4-25)16-20-13-22(32(35,36)37)15-23(14-20)33(38,39)40/h2,5,12-15,21,25,27-28,44H,3-4,6-11,16-18H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxamide has a molecular weight of 671.65 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 140531336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).