4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-fluoro-3-methylphenyl)piperidine-1-carboxylic acid

C22H19F7N2O3 — CID 87626821

IUPAC4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-fluoro-3-methylphenyl)piperidine-1-carboxylic acid
SMILESCc1cc(C2CN(C(=O)O)CCC2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1F
InChIInChI=1S/C22H19F7N2O3/c1-11-6-12(2-3-17(11)23)16-10-31(20(33)34)5-4-18(16)30-19(32)13-7-14(21(24,25)26)9-15(8-13)22(27,28)29/h2-3,6-9,16,18H,4-5,10H2,1H3,(H,30,32)(H,33,34)
InChIKeyFHIYMRZRBZXMDA-UHFFFAOYSA-N
MW492.39 g/mol
LogP5.44
Rot. Bonds3

About 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-fluoro-3-methylphenyl)piperidine-1-carboxylic acid

4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-fluoro-3-methylphenyl)piperidine-1-carboxylic acid (PubChem CID 87626821) has the molecular formula C22H19F7N2O3 and a molecular weight of 492.39 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-fluoro-3-methylphenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-fluoro-3-methylphenyl)piperidine-1-carboxylic acid
PubChem CID87626821
Molecular FormulaC22H19F7N2O3
Molecular Weight492.39 g/mol
Exact Mass492.13
IUPAC Name4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-fluoro-3-methylphenyl)piperidine-1-carboxylic acid
SMILESCc1cc(C2CN(C(=O)O)CCC2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1F
InChIInChI=1S/C22H19F7N2O3/c1-11-6-12(2-3-17(11)23)16-10-31(20(33)34)5-4-18(16)30-19(32)13-7-14(21(24,25)26)9-15(8-13)22(27,28)29/h2-3,6-9,16,18H,4-5,10H2,1H3,(H,30,32)(H,33,34)
InChIKeyFHIYMRZRBZXMDA-UHFFFAOYSA-N
XLogP5.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.39
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chloro-4-methylphenyl)piperidine-1-carboxylic acid
CID 87626763
4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid
CID 68938402
(3R,4R)-4-[(4-chlorobenzoyl)amino]-3-(3,4-difluorophenyl)piperidine-1-carboxylic acid
CID 68936497
tert-butyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
CID 89176280
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
CID 91120218
tert-butyl 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 70999284
3-(4-fluoro-3-methylphenyl)pyrrolidine-1-carboxylic acid
CID 175474650
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-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid
CID 91592236
4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-chloro-4-fluorophenyl)piperidin-1-yl]piperidine-1-carboxylic acid
CID 87627544
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-chlorophenyl)-4-phenylpiperidin-1-yl]methanone
CID 87910244

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-fluoro-3-methylphenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-fluoro-3-methylphenyl)piperidine-1-carboxylic acid (CID 87626821) is 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-fluoro-3-methylphenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-fluoro-3-methylphenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-fluoro-3-methylphenyl)piperidine-1-carboxylic acid is Cc1cc(C2CN(C(=O)O)CCC2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1F.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-fluoro-3-methylphenyl)piperidine-1-carboxylic acid?
The InChIKey is FHIYMRZRBZXMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F7N2O3/c1-11-6-12(2-3-17(11)23)16-10-31(20(33)34)5-4-18(16)30-19(32)13-7-14(21(24,25)26)9-15(8-13)22(27,28)29/h2-3,6-9,16,18H,4-5,10H2,1H3,(H,30,32)(H,33,34).
What are the key properties of 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-fluoro-3-methylphenyl)piperidine-1-carboxylic acid?
4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-fluoro-3-methylphenyl)piperidine-1-carboxylic acid has a molecular weight of 492.39 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-fluoro-3-methylphenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87626821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).