4-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)benzamide

C23H26BrClF3N3OS — CID 134548497

IUPAC4-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)benzamide
SMILESCCSc1ccc(Cl)cc1CNC(=O)c1cc(Br)c(CN2CC[C@@H](CN)C2)c(C(F)(F)F)c1
InChIInChI=1S/C23H26BrClF3N3OS/c1-2-33-21-4-3-17(25)7-16(21)11-30-22(32)15-8-19(23(26,27)28)18(20(24)9-15)13-31-6-5-14(10-29)12-31/h3-4,7-9,14H,2,5-6,10-13,29H2,1H3,(H,30,32)/t14-/m0/s1
InChIKeyCZRFLBVJVWIVTR-AWEZNQCLSA-N
MW564.90 g/mol
LogP5.94
Rot. Bonds8

About 4-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)benzamide

4-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)benzamide (PubChem CID 134548497) has the molecular formula C23H26BrClF3N3OS and a molecular weight of 564.90 g/mol. Its IUPAC name is 4-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)benzamide
PubChem CID134548497
Molecular FormulaC23H26BrClF3N3OS
Molecular Weight564.90 g/mol
Exact Mass563.06
IUPAC Name4-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)benzamide
SMILESCCSc1ccc(Cl)cc1CNC(=O)c1cc(Br)c(CN2CC[C@@H](CN)C2)c(C(F)(F)F)c1
InChIInChI=1S/C23H26BrClF3N3OS/c1-2-33-21-4-3-17(25)7-16(21)11-30-22(32)15-8-19(23(26,27)28)18(20(24)9-15)13-31-6-5-14(10-29)12-31/h3-4,7-9,14H,2,5-6,10-13,29H2,1H3,(H,30,32)/t14-/m0/s1
InChIKeyCZRFLBVJVWIVTR-AWEZNQCLSA-N
XLogP5.94
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.90
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 140795309
3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-methyl-4-(piperidin-1-ylmethyl)benzamide
CID 134548571
3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(1,2,2-trifluoroethyl)benzamide
CID 118107396
3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide
CID 134548660
1-[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]piperidine-4-carboxamide
CID 134538110
N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 134548583
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-methylpiperazin-1-yl)methyl]benzamide
CID 134548740
3-(3-acetamidopyrrolidin-1-yl)-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide
CID 134548782
3-chloro-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(2-piperidin-4-ylacetyl)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide
CID 148914824
3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzamide
CID 134548555
tert-butyl N-[[(3S)-1-[[3-amino-2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 122504939

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 4-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)benzamide (CID 134548497) is 4-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)benzamide is CCSc1ccc(Cl)cc1CNC(=O)c1cc(Br)c(CN2CC[C@@H](CN)C2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)benzamide?
The InChIKey is CZRFLBVJVWIVTR-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H26BrClF3N3OS/c1-2-33-21-4-3-17(25)7-16(21)11-30-22(32)15-8-19(23(26,27)28)18(20(24)9-15)13-31-6-5-14(10-29)12-31/h3-4,7-9,14H,2,5-6,10-13,29H2,1H3,(H,30,32)/t14-/m0/s1.
What are the key properties of 4-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)benzamide?
4-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)benzamide has a molecular weight of 564.90 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 134548497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).