2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(2,4-difluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-N,2-dimethylpropanamide

C29H32F8N2OS — CID 58990737

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(2,4-difluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCN(C2CCSCC2)C[C@@H]1c1ccc(F)cc1F
InChIInChI=1S/C29H32F8N2OS/c1-27(2,17-12-18(28(32,33)34)14-19(13-17)29(35,36)37)26(40)38(3)25-6-9-39(21-7-10-41-11-8-21)16-23(25)22-5-4-20(30)15-24(22)31/h4-5,12-15,21,23,25H,6-11,16H2,1-3H3/t23-,25+/m1/s1
InChIKeyAUNYYDOVFPZBQS-NOZRDPDXSA-N
MW608.64 g/mol
LogP7.49
Rot. Bonds5

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(2,4-difluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(2,4-difluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-N,2-dimethylpropanamide (PubChem CID 58990737) has the molecular formula C29H32F8N2OS and a molecular weight of 608.64 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(2,4-difluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(2,4-difluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-N,2-dimethylpropanamide
PubChem CID58990737
Molecular FormulaC29H32F8N2OS
Molecular Weight608.64 g/mol
Exact Mass608.21
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(2,4-difluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCN(C2CCSCC2)C[C@@H]1c1ccc(F)cc1F
InChIInChI=1S/C29H32F8N2OS/c1-27(2,17-12-18(28(32,33)34)14-19(13-17)29(35,36)37)26(40)38(3)25-6-9-39(21-7-10-41-11-8-21)16-23(25)22-5-4-20(30)15-24(22)31/h4-5,12-15,21,23,25H,6-11,16H2,1-3H3/t23-,25+/m1/s1
InChIKeyAUNYYDOVFPZBQS-NOZRDPDXSA-N
XLogP7.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.64
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
CID 86655695
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
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
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-N,2-dimethylpropanamide
CID 58990677
acetylene;2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;4-[(3S)-3-(2,4-difluorophenyl)piperidin-1-yl]thiane 1-oxide
CID 143200766
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-4-(4-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 145497207
tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 87318112
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-1-[2-(dimethylamino)acetyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 145497261

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(2,4-difluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-N,2-dimethylpropanamide?
The IUPAC name of 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) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(2,4-difluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(2,4-difluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(2,4-difluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCN(C2CCSCC2)C[C@@H]1c1ccc(F)cc1F.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(2,4-difluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-N,2-dimethylpropanamide?
The InChIKey is AUNYYDOVFPZBQS-NOZRDPDXSA-N. The full InChI is InChI=1S/C29H32F8N2OS/c1-27(2,17-12-18(28(32,33)34)14-19(13-17)29(35,36)37)26(40)38(3)25-6-9-39(21-7-10-41-11-8-21)16-23(25)22-5-4-20(30)15-24(22)31/h4-5,12-15,21,23,25H,6-11,16H2,1-3H3/t23-,25+/m1/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(2,4-difluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(2,4-difluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-N,2-dimethylpropanamide has a molecular weight of 608.64 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(2,4-difluorophenyl)-1-(thian-4-yl)piperidin-4-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 58990737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).