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

C30H33F7N2O3 — CID 87762052

IUPAC(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxy-3-methylbutanoyl)piperidine-4-carboxamide
SMILESCc1cc(F)ccc1[C@@H]1CN(C(=O)CC(C)(C)O)CC[C@H]1C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C30H33F7N2O3/c1-17-10-21(31)4-7-23(17)25-16-38(26(40)14-28(2,3)42)9-8-24(25)27(41)39(22-5-6-22)15-18-11-19(29(32,33)34)13-20(12-18)30(35,36)37/h4,7,10-13,22,24-25,42H,5-6,8-9,14-16H2,1-3H3/t24-,25+/m1/s1
InChIKeyNUUSWYDHTHXEGN-RPBOFIJWSA-N
MW602.59 g/mol
LogP6.46
Rot. Bonds7

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

(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxy-3-methylbutanoyl)piperidine-4-carboxamide (PubChem CID 87762052) has the molecular formula C30H33F7N2O3 and a molecular weight of 602.59 g/mol. Its IUPAC name is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxy-3-methylbutanoyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxy-3-methylbutanoyl)piperidine-4-carboxamide
PubChem CID87762052
Molecular FormulaC30H33F7N2O3
Molecular Weight602.59 g/mol
Exact Mass602.24
IUPAC Name(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxy-3-methylbutanoyl)piperidine-4-carboxamide
SMILESCc1cc(F)ccc1[C@@H]1CN(C(=O)CC(C)(C)O)CC[C@H]1C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C30H33F7N2O3/c1-17-10-21(31)4-7-23(17)25-16-38(26(40)14-28(2,3)42)9-8-24(25)27(41)39(22-5-6-22)15-18-11-19(29(32,33)34)13-20(12-18)30(35,36)37/h4,7,10-13,22,24-25,42H,5-6,8-9,14-16H2,1-3H3/t24-,25+/m1/s1
InChIKeyNUUSWYDHTHXEGN-RPBOFIJWSA-N
XLogP6.46
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.59
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxy-3-methylbutanoyl)piperidine-4-carboxamide?
The IUPAC name of (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) is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxy-3-methylbutanoyl)piperidine-4-carboxamide.
What is the SMILES notation for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxy-3-methylbutanoyl)piperidine-4-carboxamide?
The canonical SMILES for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxy-3-methylbutanoyl)piperidine-4-carboxamide is Cc1cc(F)ccc1[C@@H]1CN(C(=O)CC(C)(C)O)CC[C@H]1C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1.
What is the InChIKey of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxy-3-methylbutanoyl)piperidine-4-carboxamide?
The InChIKey is NUUSWYDHTHXEGN-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H33F7N2O3/c1-17-10-21(31)4-7-23(17)25-16-38(26(40)14-28(2,3)42)9-8-24(25)27(41)39(22-5-6-22)15-18-11-19(29(32,33)34)13-20(12-18)30(35,36)37/h4,7,10-13,22,24-25,42H,5-6,8-9,14-16H2,1-3H3/t24-,25+/m1/s1.
What are the key properties of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxy-3-methylbutanoyl)piperidine-4-carboxamide?
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxy-3-methylbutanoyl)piperidine-4-carboxamide has a molecular weight of 602.59 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-(3-hydroxy-3-methylbutanoyl)piperidine-4-carboxamide is sourced from PubChem (CID 87762052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).