N-[4-chloro-2-[(1S,2S)-2-(4-chlorophenyl)-1-(2-fluorophenyl)-2-hydroxyethyl]phenyl]-2,2-dimethylpropanamide

C25H24Cl2FNO2 — CID 56957381

IUPACN-[4-chloro-2-[(1S,2S)-2-(4-chlorophenyl)-1-(2-fluorophenyl)-2-hydroxyethyl]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(Cl)cc1[C@@H](c1ccccc1F)[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C25H24Cl2FNO2/c1-25(2,3)24(31)29-21-13-12-17(27)14-19(21)22(18-6-4-5-7-20(18)28)23(30)15-8-10-16(26)11-9-15/h4-14,22-23,30H,1-3H3,(H,29,31)/t22-,23-/m1/s1
InChIKeyQIRCPDWYDZFMFT-DHIUTWEWSA-N
MW460.38 g/mol
LogP6.98
Rot. Bonds5

About N-[4-chloro-2-[(1S,2S)-2-(4-chlorophenyl)-1-(2-fluorophenyl)-2-hydroxyethyl]phenyl]-2,2-dimethylpropanamide

N-[4-chloro-2-[(1S,2S)-2-(4-chlorophenyl)-1-(2-fluorophenyl)-2-hydroxyethyl]phenyl]-2,2-dimethylpropanamide (PubChem CID 56957381) has the molecular formula C25H24Cl2FNO2 and a molecular weight of 460.38 g/mol. Its IUPAC name is N-[4-chloro-2-[(1S,2S)-2-(4-chlorophenyl)-1-(2-fluorophenyl)-2-hydroxyethyl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(1S,2S)-2-(4-chlorophenyl)-1-(2-fluorophenyl)-2-hydroxyethyl]phenyl]-2,2-dimethylpropanamide
PubChem CID56957381
Molecular FormulaC25H24Cl2FNO2
Molecular Weight460.38 g/mol
Exact Mass459.12
IUPAC NameN-[4-chloro-2-[(1S,2S)-2-(4-chlorophenyl)-1-(2-fluorophenyl)-2-hydroxyethyl]phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(Cl)cc1[C@@H](c1ccccc1F)[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C25H24Cl2FNO2/c1-25(2,3)24(31)29-21-13-12-17(27)14-19(21)22(18-6-4-5-7-20(18)28)23(30)15-8-10-16(26)11-9-15/h4-14,22-23,30H,1-3H3,(H,29,31)/t22-,23-/m1/s1
InChIKeyQIRCPDWYDZFMFT-DHIUTWEWSA-N
XLogP6.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.38
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(1S,2S)-2-(4-chlorophenyl)-1-(2-fluorophenyl)-2-hydroxyethyl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-chloro-2-[(1S,2S)-2-(4-chlorophenyl)-1-(2-fluorophenyl)-2-hydroxyethyl]phenyl]-2,2-dimethylpropanamide (CID 56957381) is N-[4-chloro-2-[(1S,2S)-2-(4-chlorophenyl)-1-(2-fluorophenyl)-2-hydroxyethyl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-chloro-2-[(1S,2S)-2-(4-chlorophenyl)-1-(2-fluorophenyl)-2-hydroxyethyl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-chloro-2-[(1S,2S)-2-(4-chlorophenyl)-1-(2-fluorophenyl)-2-hydroxyethyl]phenyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc(Cl)cc1[C@@H](c1ccccc1F)[C@H](O)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-chloro-2-[(1S,2S)-2-(4-chlorophenyl)-1-(2-fluorophenyl)-2-hydroxyethyl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is QIRCPDWYDZFMFT-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H24Cl2FNO2/c1-25(2,3)24(31)29-21-13-12-17(27)14-19(21)22(18-6-4-5-7-20(18)28)23(30)15-8-10-16(26)11-9-15/h4-14,22-23,30H,1-3H3,(H,29,31)/t22-,23-/m1/s1.
What are the key properties of N-[4-chloro-2-[(1S,2S)-2-(4-chlorophenyl)-1-(2-fluorophenyl)-2-hydroxyethyl]phenyl]-2,2-dimethylpropanamide?
N-[4-chloro-2-[(1S,2S)-2-(4-chlorophenyl)-1-(2-fluorophenyl)-2-hydroxyethyl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 460.38 g/mol, XLogP of 6.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(1S,2S)-2-(4-chlorophenyl)-1-(2-fluorophenyl)-2-hydroxyethyl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 56957381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).