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

C27H27Cl2F2N3O3 — CID 10280810

IUPACN-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-2,4-difluorobenzamide
SMILESCC(C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CCNC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C27H27Cl2F2N3O3/c1-16(2)34(15-25(35)18-5-10-22(28)23(29)13-18)27(37)33-20-7-3-17(4-8-20)11-12-32-26(36)21-9-6-19(30)14-24(21)31/h3-10,13-14,16,25,35H,11-12,15H2,1-2H3,(H,32,36)(H,33,37)/t25-/m1/s1
InChIKeyVJAUVKNZMJIYTB-RUZDIDTESA-N
MW550.43 g/mol
LogP6.22
Rot. Bonds9

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

N-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-2,4-difluorobenzamide (PubChem CID 10280810) has the molecular formula C27H27Cl2F2N3O3 and a molecular weight of 550.43 g/mol. Its IUPAC name is N-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-2,4-difluorobenzamide
PubChem CID10280810
Molecular FormulaC27H27Cl2F2N3O3
Molecular Weight550.43 g/mol
Exact Mass549.14
IUPAC NameN-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-2,4-difluorobenzamide
SMILESCC(C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CCNC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C27H27Cl2F2N3O3/c1-16(2)34(15-25(35)18-5-10-22(28)23(29)13-18)27(37)33-20-7-3-17(4-8-20)11-12-32-26(36)21-9-6-19(30)14-24(21)31/h3-10,13-14,16,25,35H,11-12,15H2,1-2H3,(H,32,36)(H,33,37)/t25-/m1/s1
InChIKeyVJAUVKNZMJIYTB-RUZDIDTESA-N
XLogP6.22
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.43
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-2,4-difluorobenzamide?
The IUPAC name of N-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-2,4-difluorobenzamide (CID 10280810) is N-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-2,4-difluorobenzamide is CC(C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CCNC(=O)c2ccc(F)cc2F)cc1.
What is the InChIKey of N-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-2,4-difluorobenzamide?
The InChIKey is VJAUVKNZMJIYTB-RUZDIDTESA-N. The full InChI is InChI=1S/C27H27Cl2F2N3O3/c1-16(2)34(15-25(35)18-5-10-22(28)23(29)13-18)27(37)33-20-7-3-17(4-8-20)11-12-32-26(36)21-9-6-19(30)14-24(21)31/h3-10,13-14,16,25,35H,11-12,15H2,1-2H3,(H,32,36)(H,33,37)/t25-/m1/s1.
What are the key properties of N-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-2,4-difluorobenzamide?
N-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-2,4-difluorobenzamide has a molecular weight of 550.43 g/mol, XLogP of 6.22, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]ethyl]-2,4-difluorobenzamide is sourced from PubChem (CID 10280810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).