N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzamide

C24H29ClF3N3OS — CID 134548583

IUPACN-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
SMILESCCSc1ccc(Cl)cc1CNC(=O)c1cc(N2CCN(C(C)C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H29ClF3N3OS/c1-4-33-22-6-5-20(25)12-18(22)15-29-23(32)17-11-19(24(26,27)28)14-21(13-17)31-9-7-30(8-10-31)16(2)3/h5-6,11-14,16H,4,7-10,15H2,1-3H3,(H,29,32)
InChIKeySSQDWDPKHXRRCL-UHFFFAOYSA-N
MW500.03 g/mol
LogP5.93
Rot. Bonds7

About N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzamide

N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 134548583) has the molecular formula C24H29ClF3N3OS and a molecular weight of 500.03 g/mol. Its IUPAC name is N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID134548583
Molecular FormulaC24H29ClF3N3OS
Molecular Weight500.03 g/mol
Exact Mass499.17
IUPAC NameN-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
SMILESCCSc1ccc(Cl)cc1CNC(=O)c1cc(N2CCN(C(C)C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H29ClF3N3OS/c1-4-33-22-6-5-20(25)12-18(22)15-29-23(32)17-11-19(24(26,27)28)14-21(13-17)31-9-7-30(8-10-31)16(2)3/h5-6,11-14,16H,4,7-10,15H2,1-3H3,(H,29,32)
InChIKeySSQDWDPKHXRRCL-UHFFFAOYSA-N
XLogP5.93
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.03
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide
CID 134548383
3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzamide
CID 134548555
3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid
CID 155804240
3-(3-acetamidopyrrolidin-1-yl)-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide
CID 134548782
3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-methyl-4-(piperidin-1-ylmethyl)benzamide
CID 134548571
3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 134548740
4-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)benzamide
CID 134548497
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-[4-(1-hydroxyethylamino)piperidin-1-yl]-5-(trifluoromethoxy)benzamide
CID 134548576
N-(3-aminopropyl)-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 119408955
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 60598298
2-amino-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)benzamide
CID 151615920
N-[2-[[1-[(3R)-3-[4-(3-chlorophenyl)piperazin-1-yl]butan-2-yl]pyrrolidin-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 70496442

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (CID 134548583) is N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is CCSc1ccc(Cl)cc1CNC(=O)c1cc(N2CCN(C(C)C)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is SSQDWDPKHXRRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N3OS/c1-4-33-22-6-5-20(25)12-18(22)15-29-23(32)17-11-19(24(26,27)28)14-21(13-17)31-9-7-30(8-10-31)16(2)3/h5-6,11-14,16H,4,7-10,15H2,1-3H3,(H,29,32).
What are the key properties of N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 500.03 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 134548583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).