3-[3,5-bis(trifluoromethyl)anilino]-1-(2-chlorophenyl)-1-piperidin-1-ylpropan-2-one

C22H21ClF6N2O — CID 59570525

IUPAC3-[3,5-bis(trifluoromethyl)anilino]-1-(2-chlorophenyl)-1-piperidin-1-ylpropan-2-one
SMILESO=C(CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1Cl)N1CCCCC1
InChIInChI=1S/C22H21ClF6N2O/c23-18-7-3-2-6-17(18)20(31-8-4-1-5-9-31)19(32)13-30-16-11-14(21(24,25)26)10-15(12-16)22(27,28)29/h2-3,6-7,10-12,20,30H,1,4-5,8-9,13H2
InChIKeyOTKDIISBERCXLR-UHFFFAOYSA-N
MW478.86 g/mol
LogP6.59
Rot. Bonds6

About 3-[3,5-bis(trifluoromethyl)anilino]-1-(2-chlorophenyl)-1-piperidin-1-ylpropan-2-one

3-[3,5-bis(trifluoromethyl)anilino]-1-(2-chlorophenyl)-1-piperidin-1-ylpropan-2-one (PubChem CID 59570525) has the molecular formula C22H21ClF6N2O and a molecular weight of 478.86 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)anilino]-1-(2-chlorophenyl)-1-piperidin-1-ylpropan-2-one.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)anilino]-1-(2-chlorophenyl)-1-piperidin-1-ylpropan-2-one
PubChem CID59570525
Molecular FormulaC22H21ClF6N2O
Molecular Weight478.86 g/mol
Exact Mass478.12
IUPAC Name3-[3,5-bis(trifluoromethyl)anilino]-1-(2-chlorophenyl)-1-piperidin-1-ylpropan-2-one
SMILESO=C(CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1Cl)N1CCCCC1
InChIInChI=1S/C22H21ClF6N2O/c23-18-7-3-2-6-17(18)20(31-8-4-1-5-9-31)19(32)13-30-16-11-14(21(24,25)26)10-15(12-16)22(27,28)29/h2-3,6-7,10-12,20,30H,1,4-5,8-9,13H2
InChIKeyOTKDIISBERCXLR-UHFFFAOYSA-N
XLogP6.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.86
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[3,5-bis(trifluoromethyl)phenyl]-2-(2-chlorophenyl)-2-piperazin-1-ylacetohydrazide;hydrochloride
CID 25125574
2-[3,5-bis(trifluoromethyl)anilino]-N-(3-chloro-4-methylphenyl)acetamide
CID 7922738
[(2S)-butan-2-yl] (2R)-2-(2-chlorophenyl)-2-piperidin-1-ylacetate
CID 97355442
2-[2-chloro-4-(trifluoromethyl)anilino]-1-piperidin-1-ylethanone
CID 60694052
1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[3,5-bis(trifluoromethyl)anilino]-1-(6-methyl-3-pyridinyl)propan-2-one
CID 59570416
3-(2-chlorophenyl)-3-piperidin-1-ylpropanoic acid
CID 64527224
N-[(2R)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-4-fluorobenzamide
CID 35043367
2-(azepan-1-yl)-2-(2-chlorophenyl)ethanamine;oxalic acid
CID 45075213
2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-1-piperidin-1-ylethanone
CID 102716148
N-[3,5-bis(trifluoromethyl)phenyl]-2,6-dichlorobenzamide
CID 134094337
N-(2-methyl-2-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 56546273
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3951046

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-1-(2-chlorophenyl)-1-piperidin-1-ylpropan-2-one?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-1-(2-chlorophenyl)-1-piperidin-1-ylpropan-2-one (CID 59570525) is 3-[3,5-bis(trifluoromethyl)anilino]-1-(2-chlorophenyl)-1-piperidin-1-ylpropan-2-one.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)anilino]-1-(2-chlorophenyl)-1-piperidin-1-ylpropan-2-one?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)anilino]-1-(2-chlorophenyl)-1-piperidin-1-ylpropan-2-one is O=C(CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1Cl)N1CCCCC1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)anilino]-1-(2-chlorophenyl)-1-piperidin-1-ylpropan-2-one?
The InChIKey is OTKDIISBERCXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF6N2O/c23-18-7-3-2-6-17(18)20(31-8-4-1-5-9-31)19(32)13-30-16-11-14(21(24,25)26)10-15(12-16)22(27,28)29/h2-3,6-7,10-12,20,30H,1,4-5,8-9,13H2.
What are the key properties of 3-[3,5-bis(trifluoromethyl)anilino]-1-(2-chlorophenyl)-1-piperidin-1-ylpropan-2-one?
3-[3,5-bis(trifluoromethyl)anilino]-1-(2-chlorophenyl)-1-piperidin-1-ylpropan-2-one has a molecular weight of 478.86 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)anilino]-1-(2-chlorophenyl)-1-piperidin-1-ylpropan-2-one is sourced from PubChem (CID 59570525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).