(Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide

C25H29F3N2O — CID 59031170

IUPAC(Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide
SMILESCc1c(F)c(-c2ccc(NC3CCCC3)cc2)c(C)c(F)c1/C=C(\F)C(=O)NC(C)C
InChIInChI=1S/C25H29F3N2O/c1-14(2)29-25(31)21(26)13-20-15(3)24(28)22(16(4)23(20)27)17-9-11-19(12-10-17)30-18-7-5-6-8-18/h9-14,18,30H,5-8H2,1-4H3,(H,29,31)/b21-13-
InChIKeyYZKVMLCWEMRCEV-BKUYFWCQSA-N
MW430.51 g/mol
LogP6.44
Rot. Bonds6

About (Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide

(Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide (PubChem CID 59031170) has the molecular formula C25H29F3N2O and a molecular weight of 430.51 g/mol. Its IUPAC name is (Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide
PubChem CID59031170
Molecular FormulaC25H29F3N2O
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Name(Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide
SMILESCc1c(F)c(-c2ccc(NC3CCCC3)cc2)c(C)c(F)c1/C=C(\F)C(=O)NC(C)C
InChIInChI=1S/C25H29F3N2O/c1-14(2)29-25(31)21(26)13-20-15(3)24(28)22(16(4)23(20)27)17-9-11-19(12-10-17)30-18-7-5-6-8-18/h9-14,18,30H,5-8H2,1-4H3,(H,29,31)/b21-13-
InChIKeyYZKVMLCWEMRCEV-BKUYFWCQSA-N
XLogP6.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide?
The IUPAC name of (Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide (CID 59031170) is (Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide is Cc1c(F)c(-c2ccc(NC3CCCC3)cc2)c(C)c(F)c1/C=C(\F)C(=O)NC(C)C.
What is the InChIKey of (Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide?
The InChIKey is YZKVMLCWEMRCEV-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H29F3N2O/c1-14(2)29-25(31)21(26)13-20-15(3)24(28)22(16(4)23(20)27)17-9-11-19(12-10-17)30-18-7-5-6-8-18/h9-14,18,30H,5-8H2,1-4H3,(H,29,31)/b21-13-.
What are the key properties of (Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide?
(Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide has a molecular weight of 430.51 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 59031170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).