[3,5-bis(trifluoromethyl)phenyl]-[3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]methanone

C29H28F6N4O — CID 87993023

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCN(c3ccccn3)CC2)C(c2ccccc2)C1
InChIInChI=1S/C29H28F6N4O/c30-28(31,32)22-16-21(17-23(18-22)29(33,34)35)27(40)39-11-9-25(24(19-39)20-6-2-1-3-7-20)37-12-14-38(15-13-37)26-8-4-5-10-36-26/h1-8,10,16-18,24-25H,9,11-15,19H2
InChIKeyPNRDSNNCMRNXSP-UHFFFAOYSA-N
MW562.56 g/mol
LogP5.94
Rot. Bonds4

About [3,5-bis(trifluoromethyl)phenyl]-[3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]methanone (PubChem CID 87993023) has the molecular formula C29H28F6N4O and a molecular weight of 562.56 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]methanone
PubChem CID87993023
Molecular FormulaC29H28F6N4O
Molecular Weight562.56 g/mol
Exact Mass562.22
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCN(c3ccccn3)CC2)C(c2ccccc2)C1
InChIInChI=1S/C29H28F6N4O/c30-28(31,32)22-16-21(17-23(18-22)29(33,34)35)27(40)39-11-9-25(24(19-39)20-6-2-1-3-7-20)37-12-14-38(15-13-37)26-8-4-5-10-36-26/h1-8,10,16-18,24-25H,9,11-15,19H2
InChIKeyPNRDSNNCMRNXSP-UHFFFAOYSA-N
XLogP5.94
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.56
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[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-methylphenyl)-4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
CID 18001177
1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 10210889
1-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]pyrrolidin-3-one
CID 10163079
[3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethoxy)piperidin-1-yl]-3-phenylpiperidin-1-yl]methanone
CID 10120192
4-[(3S,4R)-1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-chlorophenyl)piperidin-4-yl]piperazine-1-carboxylic acid
CID 91592236
[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-phenylpiperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 10055178
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 87992818
1-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(4-fluorophenyl)piperidin-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 87993218
[3,5-bis(trifluoromethyl)phenyl]-[(3R,4S)-3-(4-fluorophenyl)-4-morpholin-4-ylpiperidin-1-yl]methanone
CID 131724168
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4R)-3-(4-chlorophenyl)-4-phenylpiperidin-1-yl]methanone
CID 87910244
[3,5-bis(trifluoromethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 44765726

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]methanone (CID 87993023) is [3,5-bis(trifluoromethyl)phenyl]-[3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCN(c3ccccn3)CC2)C(c2ccccc2)C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]methanone?
The InChIKey is PNRDSNNCMRNXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6N4O/c30-28(31,32)22-16-21(17-23(18-22)29(33,34)35)27(40)39-11-9-25(24(19-39)20-6-2-1-3-7-20)37-12-14-38(15-13-37)26-8-4-5-10-36-26/h1-8,10,16-18,24-25H,9,11-15,19H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]methanone has a molecular weight of 562.56 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 87993023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).