N-[[4-[[cyclobutyl-[2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide

C25H31F2N3O3 — CID 10298194

IUPACN-[[4-[[cyclobutyl-[2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(NC(=O)N(CC(O)c2ccc(F)c(F)c2)C2CCC2)cc1
InChIInChI=1S/C25H31F2N3O3/c1-25(2,3)23(32)28-14-16-7-10-18(11-8-16)29-24(33)30(19-5-4-6-19)15-22(31)17-9-12-20(26)21(27)13-17/h7-13,19,22,31H,4-6,14-15H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyLIFVIRORXLNJLW-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.75
Rot. Bonds7

About N-[[4-[[cyclobutyl-[2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide

N-[[4-[[cyclobutyl-[2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 10298194) has the molecular formula C25H31F2N3O3 and a molecular weight of 459.54 g/mol. Its IUPAC name is N-[[4-[[cyclobutyl-[2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[4-[[cyclobutyl-[2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide
PubChem CID10298194
Molecular FormulaC25H31F2N3O3
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC NameN-[[4-[[cyclobutyl-[2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(NC(=O)N(CC(O)c2ccc(F)c(F)c2)C2CCC2)cc1
InChIInChI=1S/C25H31F2N3O3/c1-25(2,3)23(32)28-14-16-7-10-18(11-8-16)29-24(33)30(19-5-4-6-19)15-22(31)17-9-12-20(26)21(27)13-17/h7-13,19,22,31H,4-6,14-15H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyLIFVIRORXLNJLW-UHFFFAOYSA-N
XLogP4.75
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[cyclobutyl-[2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[4-[[cyclobutyl-[2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide (CID 10298194) is N-[[4-[[cyclobutyl-[2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[4-[[cyclobutyl-[2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[4-[[cyclobutyl-[2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCc1ccc(NC(=O)N(CC(O)c2ccc(F)c(F)c2)C2CCC2)cc1.
What is the InChIKey of N-[[4-[[cyclobutyl-[2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide?
The InChIKey is LIFVIRORXLNJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O3/c1-25(2,3)23(32)28-14-16-7-10-18(11-8-16)29-24(33)30(19-5-4-6-19)15-22(31)17-9-12-20(26)21(27)13-17/h7-13,19,22,31H,4-6,14-15H2,1-3H3,(H,28,32)(H,29,33).
What are the key properties of N-[[4-[[cyclobutyl-[2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide?
N-[[4-[[cyclobutyl-[2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 459.54 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[cyclobutyl-[2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 10298194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).