2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide

C30H36F6N2O3S — CID 58990733

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide
SMILESCc1ccccc1[C@@H]1CN(C2CCS(=O)(=O)CC2)CC[C@H]1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H36F6N2O3S/c1-19-7-5-6-8-24(19)25-18-38(23-10-13-42(40,41)14-11-23)12-9-26(25)37(4)27(39)28(2,3)20-15-21(29(31,32)33)17-22(16-20)30(34,35)36/h5-8,15-17,23,25-26H,9-14,18H2,1-4H3/t25-,26+/m0/s1
InChIKeyMAMVBMXGURACHB-IZZNHLLZSA-N
MW618.68 g/mol
LogP6.20
Rot. Bonds5

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide (PubChem CID 58990733) has the molecular formula C30H36F6N2O3S and a molecular weight of 618.68 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide
PubChem CID58990733
Molecular FormulaC30H36F6N2O3S
Molecular Weight618.68 g/mol
Exact Mass618.24
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide
SMILESCc1ccccc1[C@@H]1CN(C2CCS(=O)(=O)CC2)CC[C@H]1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H36F6N2O3S/c1-19-7-5-6-8-24(19)25-18-38(23-10-13-42(40,41)14-11-23)12-9-26(25)37(4)27(39)28(2,3)20-15-21(29(31,32)33)17-22(16-20)30(34,35)36/h5-8,15-17,23,25-26H,9-14,18H2,1-4H3/t25-,26+/m0/s1
InChIKeyMAMVBMXGURACHB-IZZNHLLZSA-N
XLogP6.20
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.68
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 11678975
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-propanoylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide
CID 11685903
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4S)-3-(2-methylphenyl)piperidin-4-yl]propanamide
CID 58990699
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(2,4-difluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-N,2-dimethylpropanamide
CID 58990737
(3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(1,1-dioxothian-4-yl)-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 11578142
N-[(3S,4S)-1-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 87836448
N-[3-(4-fluoro-2-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87627482
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide
CID 58990758
4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-phenylpiperidin-1-yl]piperidine-1-carboxylic acid
CID 87627661
2-(3,5-dichlorophenyl)-N,2-dimethyl-N-[(3S,4R)-4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide
CID 59840075
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-1-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 59840108
N-[(3R,4R)-3-(3-fluoro-4-methylphenyl)-1-piperidin-4-ylpiperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;dihydrochloride
CID 87628947

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide (CID 58990733) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide is Cc1ccccc1[C@@H]1CN(C2CCS(=O)(=O)CC2)CC[C@H]1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide?
The InChIKey is MAMVBMXGURACHB-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H36F6N2O3S/c1-19-7-5-6-8-24(19)25-18-38(23-10-13-42(40,41)14-11-23)12-9-26(25)37(4)27(39)28(2,3)20-15-21(29(31,32)33)17-22(16-20)30(34,35)36/h5-8,15-17,23,25-26H,9-14,18H2,1-4H3/t25-,26+/m0/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide has a molecular weight of 618.68 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 58990733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).