[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone

C24H23F7N2O — CID 87992818

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[C@@H](N2CCCC2)[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C24H23F7N2O/c25-19-5-3-15(4-6-19)20-14-33(10-7-21(20)32-8-1-2-9-32)22(34)16-11-17(23(26,27)28)13-18(12-16)24(29,30)31/h3-6,11-13,20-21H,1-2,7-10,14H2/t20-,21-/m1/s1
InChIKeyGXYWBXGPKGPRTK-NHCUHLMSSA-N
MW488.45 g/mol
LogP5.96
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone (PubChem CID 87992818) has the molecular formula C24H23F7N2O and a molecular weight of 488.45 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone
PubChem CID87992818
Molecular FormulaC24H23F7N2O
Molecular Weight488.45 g/mol
Exact Mass488.17
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[C@@H](N2CCCC2)[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C24H23F7N2O/c25-19-5-3-15(4-6-19)20-14-33(10-7-21(20)32-8-1-2-9-32)22(34)16-11-17(23(26,27)28)13-18(12-16)24(29,30)31/h3-6,11-13,20-21H,1-2,7-10,14H2/t20-,21-/m1/s1
InChIKeyGXYWBXGPKGPRTK-NHCUHLMSSA-N
XLogP5.96
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.45
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[(3R,4S)-3-(4-fluorophenyl)-4-morpholin-4-ylpiperidin-1-yl]methanone
CID 131724168
1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 87993218
N-[1-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 139998658
[4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 87993067
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130936
4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid
CID 91592236
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
CID 18001177
1-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]pyrrolidin-3-one
CID 10163079
1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 10210889
[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]sulfonylformaldehyde
CID 139998659
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-chlorophenyl)-4-(3-piperidin-1-ylmorpholin-4-yl)piperidin-1-yl]methanone
CID 10121538
[3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-phenylpiperidin-1-yl]methanone
CID 10120192

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone (CID 87992818) is [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[C@@H](N2CCCC2)[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone?
The InChIKey is GXYWBXGPKGPRTK-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H23F7N2O/c25-19-5-3-15(4-6-19)20-14-33(10-7-21(20)32-8-1-2-9-32)22(34)16-11-17(23(26,27)28)13-18(12-16)24(29,30)31/h3-6,11-13,20-21H,1-2,7-10,14H2/t20-,21-/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone has a molecular weight of 488.45 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone is sourced from PubChem (CID 87992818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).