(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

C29H30F7N3O4 — CID 87762090

IUPAC(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
SMILESCc1cc(F)ccc1[C@@H]1CN(C(=O)C2CN(C(=O)CO)C2)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H30F7N3O4/c1-16-7-21(30)3-4-22(16)24-14-38(26(42)18-12-39(13-18)25(41)15-40)6-5-23(24)27(43)37(2)11-17-8-19(28(31,32)33)10-20(9-17)29(34,35)36/h3-4,7-10,18,23-24,40H,5-6,11-15H2,1-2H3/t23-,24+/m1/s1
InChIKeyZZWCYUMQDSKGFV-RPWUZVMVSA-N
MW617.56 g/mol
LogP4.21
Rot. Bonds6

About (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

(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 (PubChem CID 87762090) has the molecular formula C29H30F7N3O4 and a molecular weight of 617.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87762090
Molecular FormulaC29H30F7N3O4
Molecular Weight617.56 g/mol
Exact Mass617.21
IUPAC Name(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
SMILESCc1cc(F)ccc1[C@@H]1CN(C(=O)C2CN(C(=O)CO)C2)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H30F7N3O4/c1-16-7-21(30)3-4-22(16)24-14-38(26(42)18-12-39(13-18)25(41)15-40)6-5-23(24)27(43)37(2)11-17-8-19(28(31,32)33)10-20(9-17)29(34,35)36/h3-4,7-10,18,23-24,40H,5-6,11-15H2,1-2H3/t23-,24+/m1/s1
InChIKeyZZWCYUMQDSKGFV-RPWUZVMVSA-N
XLogP4.21
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.56
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 73032350
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
(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
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
[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-oxamoylpiperidine-3-carbonyl)piperidine-4-carboxamide
CID 87762773
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)-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)-N-methyl-1-(2-methylsulfonylacetyl)piperidine-4-carboxamide
CID 87762581
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]-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 87763191
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 87762862

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(F)ccc1[C@@H]1CN(C(=O)C2CN(C(=O)CO)C2)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (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?
The InChIKey is ZZWCYUMQDSKGFV-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H30F7N3O4/c1-16-7-21(30)3-4-22(16)24-14-38(26(42)18-12-39(13-18)25(41)15-40)6-5-23(24)27(43)37(2)11-17-8-19(28(31,32)33)10-20(9-17)29(34,35)36/h3-4,7-10,18,23-24,40H,5-6,11-15H2,1-2H3/t23-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 617.56 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87762090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).