N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2,4-difluorobenzamide

C26H25Cl2F2N3O3 — CID 10280284

IUPACN-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2,4-difluorobenzamide
SMILESCC(C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C26H25Cl2F2N3O3/c1-15(2)33(14-24(34)17-5-10-21(27)22(28)11-17)26(36)32-19-7-3-16(4-8-19)13-31-25(35)20-9-6-18(29)12-23(20)30/h3-12,15,24,34H,13-14H2,1-2H3,(H,31,35)(H,32,36)/t24-/m1/s1
InChIKeyIYEUNBLVKDXIIS-XMMPIXPASA-N
MW536.41 g/mol
LogP6.18
Rot. Bonds8

About N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2,4-difluorobenzamide

N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2,4-difluorobenzamide (PubChem CID 10280284) has the molecular formula C26H25Cl2F2N3O3 and a molecular weight of 536.41 g/mol. Its IUPAC name is N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2,4-difluorobenzamide
PubChem CID10280284
Molecular FormulaC26H25Cl2F2N3O3
Molecular Weight536.41 g/mol
Exact Mass535.12
IUPAC NameN-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2,4-difluorobenzamide
SMILESCC(C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C26H25Cl2F2N3O3/c1-15(2)33(14-24(34)17-5-10-21(27)22(28)11-17)26(36)32-19-7-3-16(4-8-19)13-31-25(35)20-9-6-18(29)12-23(20)30/h3-12,15,24,34H,13-14H2,1-2H3,(H,31,35)(H,32,36)/t24-/m1/s1
InChIKeyIYEUNBLVKDXIIS-XMMPIXPASA-N
XLogP6.18
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.41
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-5-methylpyrrolidine-1-carboxamide
CID 9805672
(2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-5-ethylpyrrolidine-1-carboxamide
CID 10185682
N-(4-{3-((R)-sec-Butyl)-3-[(S)-2-(3,4-dichloro-phenyl)-2-hydroxy-ethyl]-ureido}-benzyl)-2,2-dimethyl-propionamide
CID 10300275
N-(4-{3-[(S)-2-(3,4-Dichloro-phenyl)-2-hydroxy-ethyl]-3-isopropyl-ureido}-benzyl)-2,2-dimethyl-propionamide
CID 44324193
N-(4-{3-[(S)-2-(3,4-Dichloro-phenyl)-2-hydroxy-ethyl]-3-isopropyl-ureido}-benzyl)-4-sulfamoyl-benzamide
CID 10120960
N-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-4-sulfamoylbenzamide
CID 10121323
N-[[4-[[[(2S)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide
CID 10185082
N-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]-4-sulfamoylbenzamide
CID 10188008
3-[4-[[[4-[(carbamoylamino)methyl]phenyl]carbamoylamino]methyl]phenyl]-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1-propan-2-ylurea
CID 10210505
2-amino-N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2-methylpropanamide
CID 44323965
N-[[4-[[cyclobutyl-[2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide
CID 44324077
6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide
CID 44522799

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2,4-difluorobenzamide?
The IUPAC name of N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2,4-difluorobenzamide (CID 10280284) is N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2,4-difluorobenzamide is CC(C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)c2ccc(F)cc2F)cc1.
What is the InChIKey of N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2,4-difluorobenzamide?
The InChIKey is IYEUNBLVKDXIIS-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25Cl2F2N3O3/c1-15(2)33(14-24(34)17-5-10-21(27)22(28)11-17)26(36)32-19-7-3-16(4-8-19)13-31-25(35)20-9-6-18(29)12-23(20)30/h3-12,15,24,34H,13-14H2,1-2H3,(H,31,35)(H,32,36)/t24-/m1/s1.
What are the key properties of N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2,4-difluorobenzamide?
N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2,4-difluorobenzamide has a molecular weight of 536.41 g/mol, XLogP of 6.18, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2,4-difluorobenzamide is sourced from PubChem (CID 10280284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).