2-[3,5-bis(trifluoromethyl)phenyl]-N-[(6R)-1-[4-(2-chlorophenyl)-2-pyridinyl]-6-(hydroxymethyl)piperidin-3-yl]-N,2-dimethylpropanamide

C30H30ClF6N3O2 — CID 87802695

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[(6R)-1-[4-(2-chlorophenyl)-2-pyridinyl]-6-(hydroxymethyl)piperidin-3-yl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC[C@H](CO)N(c2cc(-c3ccccc3Cl)ccn2)C1
InChIInChI=1S/C30H30ClF6N3O2/c1-28(2,19-13-20(29(32,33)34)15-21(14-19)30(35,36)37)27(42)39(3)22-8-9-23(17-41)40(16-22)26-12-18(10-11-38-26)24-6-4-5-7-25(24)31/h4-7,10-15,22-23,41H,8-9,16-17H2,1-3H3/t22?,23-/m1/s1
InChIKeyPBEFRAVEZWOKKZ-OZAIVSQSSA-N
MW614.03 g/mol
LogP7.21
Rot. Bonds6

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(6R)-1-[4-(2-chlorophenyl)-2-pyridinyl]-6-(hydroxymethyl)piperidin-3-yl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(6R)-1-[4-(2-chlorophenyl)-2-pyridinyl]-6-(hydroxymethyl)piperidin-3-yl]-N,2-dimethylpropanamide (PubChem CID 87802695) has the molecular formula C30H30ClF6N3O2 and a molecular weight of 614.03 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(6R)-1-[4-(2-chlorophenyl)-2-pyridinyl]-6-(hydroxymethyl)piperidin-3-yl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(6R)-1-[4-(2-chlorophenyl)-2-pyridinyl]-6-(hydroxymethyl)piperidin-3-yl]-N,2-dimethylpropanamide
PubChem CID87802695
Molecular FormulaC30H30ClF6N3O2
Molecular Weight614.03 g/mol
Exact Mass613.19
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(6R)-1-[4-(2-chlorophenyl)-2-pyridinyl]-6-(hydroxymethyl)piperidin-3-yl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC[C@H](CO)N(c2cc(-c3ccccc3Cl)ccn2)C1
InChIInChI=1S/C30H30ClF6N3O2/c1-28(2,19-13-20(29(32,33)34)15-21(14-19)30(35,36)37)27(42)39(3)22-8-9-23(17-41)40(16-22)26-12-18(10-11-38-26)24-6-4-5-7-25(24)31/h4-7,10-15,22-23,41H,8-9,16-17H2,1-3H3/t22?,23-/m1/s1
InChIKeyPBEFRAVEZWOKKZ-OZAIVSQSSA-N
XLogP7.21
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.03
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(6R)-1-[4-(2-chlorophenyl)-2-pyridinyl]-6-(hydroxymethyl)piperidin-3-yl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(6R)-1-[4-(2-chlorophenyl)-2-pyridinyl]-6-(hydroxymethyl)piperidin-3-yl]-N,2-dimethylpropanamide (CID 87802695) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(6R)-1-[4-(2-chlorophenyl)-2-pyridinyl]-6-(hydroxymethyl)piperidin-3-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(6R)-1-[4-(2-chlorophenyl)-2-pyridinyl]-6-(hydroxymethyl)piperidin-3-yl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(6R)-1-[4-(2-chlorophenyl)-2-pyridinyl]-6-(hydroxymethyl)piperidin-3-yl]-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC[C@H](CO)N(c2cc(-c3ccccc3Cl)ccn2)C1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(6R)-1-[4-(2-chlorophenyl)-2-pyridinyl]-6-(hydroxymethyl)piperidin-3-yl]-N,2-dimethylpropanamide?
The InChIKey is PBEFRAVEZWOKKZ-OZAIVSQSSA-N. The full InChI is InChI=1S/C30H30ClF6N3O2/c1-28(2,19-13-20(29(32,33)34)15-21(14-19)30(35,36)37)27(42)39(3)22-8-9-23(17-41)40(16-22)26-12-18(10-11-38-26)24-6-4-5-7-25(24)31/h4-7,10-15,22-23,41H,8-9,16-17H2,1-3H3/t22?,23-/m1/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(6R)-1-[4-(2-chlorophenyl)-2-pyridinyl]-6-(hydroxymethyl)piperidin-3-yl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(6R)-1-[4-(2-chlorophenyl)-2-pyridinyl]-6-(hydroxymethyl)piperidin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 614.03 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(6R)-1-[4-(2-chlorophenyl)-2-pyridinyl]-6-(hydroxymethyl)piperidin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 87802695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).