N-[2-[4-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]ethyl]acetamide

C26H29F6N3O2S — CID 143084625

IUPACN-[2-[4-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]ethyl]acetamide
SMILESCOc1ccccc1Sc1ccc(/C=C/CN2CCN(CCNC(C)=O)CC2)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C26H29F6N3O2S/c1-18(36)33-11-13-35-16-14-34(15-17-35)12-5-6-19-9-10-22(38-21-8-4-3-7-20(21)37-2)24(26(30,31)32)23(19)25(27,28)29/h3-10H,11-17H2,1-2H3,(H,33,36)/b6-5+
InChIKeySNCLBWSBDSLYMQ-AATRIKPKSA-N
MW561.59 g/mol
LogP5.65
Rot. Bonds9

About N-[2-[4-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]ethyl]acetamide

N-[2-[4-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]ethyl]acetamide (PubChem CID 143084625) has the molecular formula C26H29F6N3O2S and a molecular weight of 561.59 g/mol. Its IUPAC name is N-[2-[4-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]ethyl]acetamide
PubChem CID143084625
Molecular FormulaC26H29F6N3O2S
Molecular Weight561.59 g/mol
Exact Mass561.19
IUPAC NameN-[2-[4-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]ethyl]acetamide
SMILESCOc1ccccc1Sc1ccc(/C=C/CN2CCN(CCNC(C)=O)CC2)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C26H29F6N3O2S/c1-18(36)33-11-13-35-16-14-34(15-17-35)12-5-6-19-9-10-22(38-21-8-4-3-7-20(21)37-2)24(26(30,31)32)23(19)25(27,28)29/h3-10H,11-17H2,1-2H3,(H,33,36)/b6-5+
InChIKeySNCLBWSBDSLYMQ-AATRIKPKSA-N
XLogP5.65
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.59
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 59990451
N-[4-(2-methoxyphenyl)but-3-enyl]acetamide
CID 170488272
N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methyl-4-[4-(trifluoromethyl)piperazin-1-yl]butan-1-amine
CID 175245385
N-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]acetamide
CID 8871922
1-[2-[4-[3-(2-methoxyphenyl)prop-2-enyl]piperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 85479677
N-[(2-methoxyphenyl)methyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 109021976
N-[3-(2-methoxyphenyl)prop-2-enyl]acetamide
CID 169465048
2-methoxy-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]benzamide
CID 142795437
N'-(2-methoxyethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 42268802
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,6-dimethoxybenzamide
CID 42266552
N-(2-acetamidoethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 36845006
2-methoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 747202

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[4-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]ethyl]acetamide (CID 143084625) is N-[2-[4-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]ethyl]acetamide is COc1ccccc1Sc1ccc(/C=C/CN2CCN(CCNC(C)=O)CC2)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of N-[2-[4-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]ethyl]acetamide?
The InChIKey is SNCLBWSBDSLYMQ-AATRIKPKSA-N. The full InChI is InChI=1S/C26H29F6N3O2S/c1-18(36)33-11-13-35-16-14-34(15-17-35)12-5-6-19-9-10-22(38-21-8-4-3-7-20(21)37-2)24(26(30,31)32)23(19)25(27,28)29/h3-10H,11-17H2,1-2H3,(H,33,36)/b6-5+.
What are the key properties of N-[2-[4-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]ethyl]acetamide?
N-[2-[4-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]ethyl]acetamide has a molecular weight of 561.59 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 143084625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).