N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-ethylphenyl)piperazin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C32H33Cl2F6N3O — CID 152909076

IUPACN-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-ethylphenyl)piperazin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCCc1ccccc1N1CCN(CC[C@H](CN(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C32H33Cl2F6N3O/c1-3-21-6-4-5-7-29(21)43-14-12-42(13-15-43)11-10-23(22-8-9-27(33)28(34)18-22)20-41(2)30(44)24-16-25(31(35,36)37)19-26(17-24)32(38,39)40/h4-9,16-19,23H,3,10-15,20H2,1-2H3/t23-/m1/s1
InChIKeyUGVKMACDCPTCNH-HSZRJFAPSA-N
MW660.53 g/mol
LogP8.66
Rot. Bonds9

About N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-ethylphenyl)piperazin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-ethylphenyl)piperazin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 152909076) has the molecular formula C32H33Cl2F6N3O and a molecular weight of 660.53 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-ethylphenyl)piperazin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-ethylphenyl)piperazin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID152909076
Molecular FormulaC32H33Cl2F6N3O
Molecular Weight660.53 g/mol
Exact Mass659.19
IUPAC NameN-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-ethylphenyl)piperazin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCCc1ccccc1N1CCN(CC[C@H](CN(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C32H33Cl2F6N3O/c1-3-21-6-4-5-7-29(21)43-14-12-42(13-15-43)11-10-23(22-8-9-27(33)28(34)18-22)20-41(2)30(44)24-16-25(31(35,36)37)19-26(17-24)32(38,39)40/h4-9,16-19,23H,3,10-15,20H2,1-2H3/t23-/m1/s1
InChIKeyUGVKMACDCPTCNH-HSZRJFAPSA-N
XLogP8.66
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.53
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-ethylphenyl)piperazin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-ethylphenyl)piperazin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 152909076) is N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-ethylphenyl)piperazin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-ethylphenyl)piperazin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-ethylphenyl)piperazin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is CCc1ccccc1N1CCN(CC[C@H](CN(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-ethylphenyl)piperazin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is UGVKMACDCPTCNH-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H33Cl2F6N3O/c1-3-21-6-4-5-7-29(21)43-14-12-42(13-15-43)11-10-23(22-8-9-27(33)28(34)18-22)20-41(2)30(44)24-16-25(31(35,36)37)19-26(17-24)32(38,39)40/h4-9,16-19,23H,3,10-15,20H2,1-2H3/t23-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-ethylphenyl)piperazin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-ethylphenyl)piperazin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 660.53 g/mol, XLogP of 8.66, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-ethylphenyl)piperazin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 152909076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).