[2-benzyl-4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]methanone

C37H43F5N4O — CID 142881678

IUPAC[2-benzyl-4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)CC1Cc1ccccc1
InChIInChI=1S/C37H43F5N4O/c38-35(39)29-22-30(24-31(23-29)37(40,41)42)36(47)46-16-13-33(25-34(46)21-27-7-3-1-4-8-27)45-19-17-44(18-20-45)32-11-14-43(15-12-32)26-28-9-5-2-6-10-28/h1-10,22-24,32-35H,11-21,25-26H2
InChIKeyDYQLVIOMQVZVOR-UHFFFAOYSA-N
MW654.77 g/mol
LogP7.14
Rot. Bonds8

About [2-benzyl-4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]methanone

[2-benzyl-4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]methanone (PubChem CID 142881678) has the molecular formula C37H43F5N4O and a molecular weight of 654.77 g/mol. Its IUPAC name is [2-benzyl-4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-benzyl-4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]methanone
PubChem CID142881678
Molecular FormulaC37H43F5N4O
Molecular Weight654.77 g/mol
Exact Mass654.34
IUPAC Name[2-benzyl-4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)CC1Cc1ccccc1
InChIInChI=1S/C37H43F5N4O/c38-35(39)29-22-30(24-31(23-29)37(40,41)42)36(47)46-16-13-33(25-34(46)21-27-7-3-1-4-8-27)45-19-17-44(18-20-45)32-11-14-43(15-12-32)26-28-9-5-2-6-10-28/h1-10,22-24,32-35H,11-21,25-26H2
InChIKeyDYQLVIOMQVZVOR-UHFFFAOYSA-N
XLogP7.14
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[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
[4-[4-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 10009960
[3-[4-[(2R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-cyclopropylmethanone
CID 87732689
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
[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
[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-[(2R,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]azetidin-1-yl]-pyridin-3-ylmethanone
CID 87733330
9-benzyl-3-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;sulfane
CID 157431090
[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
[(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
[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
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

Frequently Asked Questions

What is the IUPAC name of [2-benzyl-4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-benzyl-4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]methanone (CID 142881678) is [2-benzyl-4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-benzyl-4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-benzyl-4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]methanone is O=C(c1cc(C(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)CC1Cc1ccccc1.
What is the InChIKey of [2-benzyl-4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is DYQLVIOMQVZVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F5N4O/c38-35(39)29-22-30(24-31(23-29)37(40,41)42)36(47)46-16-13-33(25-34(46)21-27-7-3-1-4-8-27)45-19-17-44(18-20-45)32-11-14-43(15-12-32)26-28-9-5-2-6-10-28/h1-10,22-24,32-35H,11-21,25-26H2.
What are the key properties of [2-benzyl-4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]methanone?
[2-benzyl-4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 654.77 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 142881678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).