N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2,2-difluorobutanamide

C23H30F2N4O2 — CID 156779451

IUPACN-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2,2-difluorobutanamide
SMILESCCC(F)(F)C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)cc1)C1CCCCC1
InChIInChI=1S/C23H30F2N4O2/c1-4-23(24,25)22(31)27-20(17-8-6-5-7-9-17)21(30)26-18-12-10-16(11-13-18)19-14(2)28-29-15(19)3/h10-13,17,20H,4-9H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)/t20-/m0/s1
InChIKeyWGVYOUVEBZVIGK-FQEVSTJZSA-N
MW432.52 g/mol
LogP4.74
Rot. Bonds7

About N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2,2-difluorobutanamide

N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2,2-difluorobutanamide (PubChem CID 156779451) has the molecular formula C23H30F2N4O2 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2,2-difluorobutanamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2,2-difluorobutanamide
PubChem CID156779451
Molecular FormulaC23H30F2N4O2
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC NameN-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2,2-difluorobutanamide
SMILESCCC(F)(F)C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)cc1)C1CCCCC1
InChIInChI=1S/C23H30F2N4O2/c1-4-23(24,25)22(31)27-20(17-8-6-5-7-9-17)21(30)26-18-12-10-16(11-13-18)19-14(2)28-29-15(19)3/h10-13,17,20H,4-9H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)/t20-/m0/s1
InChIKeyWGVYOUVEBZVIGK-FQEVSTJZSA-N
XLogP4.74
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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US10023559, Example 83
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2,2-difluorobutanamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2,2-difluorobutanamide (CID 156779451) is N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2,2-difluorobutanamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2,2-difluorobutanamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2,2-difluorobutanamide is CCC(F)(F)C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)cc1)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2,2-difluorobutanamide?
The InChIKey is WGVYOUVEBZVIGK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30F2N4O2/c1-4-23(24,25)22(31)27-20(17-8-6-5-7-9-17)21(30)26-18-12-10-16(11-13-18)19-14(2)28-29-15(19)3/h10-13,17,20H,4-9H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2,2-difluorobutanamide?
N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2,2-difluorobutanamide has a molecular weight of 432.52 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2,2-difluorobutanamide is sourced from PubChem (CID 156779451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).