[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-[1-(4-hydroxybutyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]methanone

C33H40Cl2F6N4O2 — CID 10462495

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-[1-(4-hydroxybutyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCN(C3CCN(CCCCO)C3)CC2)CC1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H40Cl2F6N4O2/c34-29-4-3-22(16-30(29)35)15-28-20-26(43-10-12-44(13-11-43)27-5-8-42(21-27)7-1-2-14-46)6-9-45(28)31(47)23-17-24(32(36,37)38)19-25(18-23)33(39,40)41/h3-4,16-19,26-28,46H,1-2,5-15,20-21H2
InChIKeyZANPGSLMFWUERP-UHFFFAOYSA-N
MW709.60 g/mol
LogP6.71
Rot. Bonds9

About [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-[1-(4-hydroxybutyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-[1-(4-hydroxybutyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 10462495) has the molecular formula C33H40Cl2F6N4O2 and a molecular weight of 709.60 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-[1-(4-hydroxybutyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-[1-(4-hydroxybutyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID10462495
Molecular FormulaC33H40Cl2F6N4O2
Molecular Weight709.60 g/mol
Exact Mass708.24
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-[1-(4-hydroxybutyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCN(C3CCN(CCCCO)C3)CC2)CC1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H40Cl2F6N4O2/c34-29-4-3-22(16-30(29)35)15-28-20-26(43-10-12-44(13-11-43)27-5-8-42(21-27)7-1-2-14-46)6-9-45(28)31(47)23-17-24(32(36,37)38)19-25(18-23)33(39,40)41/h3-4,16-19,26-28,46H,1-2,5-15,20-21H2
InChIKeyZANPGSLMFWUERP-UHFFFAOYSA-N
XLogP6.71
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.60
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1-Benzyl-piperidin-4-ylamino)-1-[4-(3,5-bis-trifluoromethyl-benzoyl)-2-(3,4-dichloro-phenyl)-piperazin-1-yl]-ethanone
CID 15887537
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3,4-dichlorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-methylacetamide
CID 21994340
N-[(3R,4R)-1-[(1-acetylpiperidin-4-yl)carbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 42611207
2-(1-Benzyl-piperidin-4-ylamino)-1-[(R)-4-(3,5-bis-trifluoromethyl-benzoyl)-2-(3,4-dichloro-phenyl)-piperazin-1-yl]-ethanone
CID 44337202
2-(1-Benzyl-piperidin-4-ylamino)-1-[(S)-4-(3,5-bis-trifluoromethyl-benzoyl)-2-(3,4-dichloro-phenyl)-piperazin-1-yl]-ethanone
CID 44337370
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3,4-dichlorophenyl)-2-[4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]ethyl]-N-methylacetamide
CID 44358708
(R)-N-(2-(1-(2-(1-(3,4-dichlorobenzoyl)piperidin-4-yl)ethyl)pyrrolidin-3-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 46842236
N-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 129626842
1-(4-Benzoyl-2-pyrrolidin-1-ylmethyl-piperazin-1-yl)-2-(3,4-dichloro-phenyl)-ethanone
CID 15645961
[3,5-Bis(trifluoromethyl)phenyl]-[3-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
CID 10230410
[3-[4-[1-[3,5-Bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone
CID 10259410
1-[3-[4-[1-[3,5-Bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 10395103

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-[1-(4-hydroxybutyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-[1-(4-hydroxybutyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]methanone (CID 10462495) is [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-[1-(4-hydroxybutyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-[1-(4-hydroxybutyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-[1-(4-hydroxybutyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCN(C3CCN(CCCCO)C3)CC2)CC1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-[1-(4-hydroxybutyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is ZANPGSLMFWUERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl2F6N4O2/c34-29-4-3-22(16-30(29)35)15-28-20-26(43-10-12-44(13-11-43)27-5-8-42(21-27)7-1-2-14-46)6-9-45(28)31(47)23-17-24(32(36,37)38)19-25(18-23)33(39,40)41/h3-4,16-19,26-28,46H,1-2,5-15,20-21H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-[1-(4-hydroxybutyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-[1-(4-hydroxybutyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 709.60 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]-4-[4-[1-(4-hydroxybutyl)pyrrolidin-3-yl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 10462495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).