[4-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone

C37H40F6N4O3 — CID 10009960

IUPAC[4-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone
SMILESO=C(c1ccccc1O)N1CCC(N2CCN(C3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccccc4)C3)CC2)CC1
InChIInChI=1S/C37H40F6N4O3/c38-36(39,40)27-21-26(22-28(23-27)37(41,42)43)34(49)47-15-12-30(24-31(47)20-25-6-2-1-3-7-25)45-18-16-44(17-19-45)29-10-13-46(14-11-29)35(50)32-8-4-5-9-33(32)48/h1-9,21-23,29-31,48H,10-20,24H2
InChIKeyVPERLPBDTCSKMF-UHFFFAOYSA-N
MW702.74 g/mol
LogP6.57
Rot. Bonds6

About [4-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone

[4-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone (PubChem CID 10009960) has the molecular formula C37H40F6N4O3 and a molecular weight of 702.74 g/mol. Its IUPAC name is [4-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[4-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone
PubChem CID10009960
Molecular FormulaC37H40F6N4O3
Molecular Weight702.74 g/mol
Exact Mass702.30
IUPAC Name[4-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone
SMILESO=C(c1ccccc1O)N1CCC(N2CCN(C3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccccc4)C3)CC2)CC1
InChIInChI=1S/C37H40F6N4O3/c38-36(39,40)27-21-26(22-28(23-27)37(41,42)43)34(49)47-15-12-30(24-31(47)20-25-6-2-1-3-7-25)45-18-16-44(17-19-45)29-10-13-46(14-11-29)35(50)32-8-4-5-9-33(32)48/h1-9,21-23,29-31,48H,10-20,24H2
InChIKeyVPERLPBDTCSKMF-UHFFFAOYSA-N
XLogP6.57
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.74
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[4-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-cyclopropylmethanone
CID 87732689
[2-benzyl-4-[4-[1-(4,5-dihydroimidazole-1-carbonyl)piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 154541470
1-[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 58603183
[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 10326939
[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-thiophen-3-ylmethanone
CID 10462049
[3-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-[1-(2-chlorobenzoyl)piperidin-2-yl]methanone
CID 58603182
[2-benzyl-4-[4-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 10417330
[3-[4-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-pyridin-3-ylmethanone
CID 87733330
[2-benzyl-4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]methanone
CID 142881678
tert-butyl 2-[3-[4-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 87732991
[(2R)-2-benzyl-4-[4-(1-thiophen-2-ylsulfonylazetidin-3-yl)piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 87732570
[2-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-2,8-diazaspiro[4.5]decan-8-yl]-(furan-3-yl)methanone
CID 87502508

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone?
The IUPAC name of [4-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone (CID 10009960) is [4-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone.
What is the SMILES notation for [4-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone?
The canonical SMILES for [4-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone is O=C(c1ccccc1O)N1CCC(N2CCN(C3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccccc4)C3)CC2)CC1.
What is the InChIKey of [4-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone?
The InChIKey is VPERLPBDTCSKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F6N4O3/c38-36(39,40)27-21-26(22-28(23-27)37(41,42)43)34(49)47-15-12-30(24-31(47)20-25-6-2-1-3-7-25)45-18-16-44(17-19-45)29-10-13-46(14-11-29)35(50)32-8-4-5-9-33(32)48/h1-9,21-23,29-31,48H,10-20,24H2.
What are the key properties of [4-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone?
[4-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone has a molecular weight of 702.74 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone is sourced from PubChem (CID 10009960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).