4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-methylthiophen-2-yl)piperidine-1-carboxylic acid

C21H20F6N2O3S — CID 87628114

IUPAC4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-methylthiophen-2-yl)piperidine-1-carboxylic acid
SMILESCc1ccsc1C1CN(C(=O)O)CCC1N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H20F6N2O3S/c1-11-4-6-33-17(11)15-10-29(19(31)32)5-3-16(15)28(2)18(30)12-7-13(20(22,23)24)9-14(8-12)21(25,26)27/h4,6-9,15-16H,3,5,10H2,1-2H3,(H,31,32)
InChIKeyKGEFDSTYRQKRHJ-UHFFFAOYSA-N
MW494.46 g/mol
LogP5.70
Rot. Bonds3

About 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-methylthiophen-2-yl)piperidine-1-carboxylic acid

4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-methylthiophen-2-yl)piperidine-1-carboxylic acid (PubChem CID 87628114) has the molecular formula C21H20F6N2O3S and a molecular weight of 494.46 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-methylthiophen-2-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-methylthiophen-2-yl)piperidine-1-carboxylic acid
PubChem CID87628114
Molecular FormulaC21H20F6N2O3S
Molecular Weight494.46 g/mol
Exact Mass494.11
IUPAC Name4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-methylthiophen-2-yl)piperidine-1-carboxylic acid
SMILESCc1ccsc1C1CN(C(=O)O)CCC1N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H20F6N2O3S/c1-11-4-6-33-17(11)15-10-29(19(31)32)5-3-16(15)28(2)18(30)12-7-13(20(22,23)24)9-14(8-12)21(25,26)27/h4,6-9,15-16H,3,5,10H2,1-2H3,(H,31,32)
InChIKeyKGEFDSTYRQKRHJ-UHFFFAOYSA-N
XLogP5.70
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.46
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87628358
(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
CID 87628538
4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-phenylpiperidin-1-yl]piperidine-1-carboxylic acid
CID 87627661
4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid
CID 68932762
(3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
CID 87627410
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-chloro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86631318
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-fluoro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86631355
4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-chloro-4-fluorophenyl)piperidin-1-yl]piperidine-1-carboxylic acid
CID 87627544
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86631371
N-[(3R,4R)-1-(1-acetylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 87627351
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 91064698
N-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87628712

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-methylthiophen-2-yl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-methylthiophen-2-yl)piperidine-1-carboxylic acid (CID 87628114) is 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-methylthiophen-2-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-methylthiophen-2-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-methylthiophen-2-yl)piperidine-1-carboxylic acid is Cc1ccsc1C1CN(C(=O)O)CCC1N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-methylthiophen-2-yl)piperidine-1-carboxylic acid?
The InChIKey is KGEFDSTYRQKRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N2O3S/c1-11-4-6-33-17(11)15-10-29(19(31)32)5-3-16(15)28(2)18(30)12-7-13(20(22,23)24)9-14(8-12)21(25,26)27/h4,6-9,15-16H,3,5,10H2,1-2H3,(H,31,32).
What are the key properties of 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-methylthiophen-2-yl)piperidine-1-carboxylic acid?
4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-methylthiophen-2-yl)piperidine-1-carboxylic acid has a molecular weight of 494.46 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-methylthiophen-2-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87628114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).