(Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid

C22H22F3NO2 — CID 59031174

IUPAC(Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid
SMILESCc1c(F)c(-c2ccc(NC3CCCC3)cc2)c(C)c(F)c1/C=C(\F)C(=O)O
InChIInChI=1S/C22H22F3NO2/c1-12-17(11-18(23)22(27)28)20(24)13(2)19(21(12)25)14-7-9-16(10-8-14)26-15-5-3-4-6-15/h7-11,15,26H,3-6H2,1-2H3,(H,27,28)/b18-11-
InChIKeyRABIMQSEPSHSIZ-WQRHYEAKSA-N
MW389.42 g/mol
LogP6.00
Rot. Bonds5

About (Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid

(Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid (PubChem CID 59031174) has the molecular formula C22H22F3NO2 and a molecular weight of 389.42 g/mol. Its IUPAC name is (Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid
PubChem CID59031174
Molecular FormulaC22H22F3NO2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name(Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid
SMILESCc1c(F)c(-c2ccc(NC3CCCC3)cc2)c(C)c(F)c1/C=C(\F)C(=O)O
InChIInChI=1S/C22H22F3NO2/c1-12-17(11-18(23)22(27)28)20(24)13(2)19(21(12)25)14-7-9-16(10-8-14)26-15-5-3-4-6-15/h7-11,15,26H,3-6H2,1-2H3,(H,27,28)/b18-11-
InChIKeyRABIMQSEPSHSIZ-WQRHYEAKSA-N
XLogP6.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 56.00
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-fluoroprop-2-enoic acid?
The IUPAC name of (Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid (CID 59031174) is (Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid is Cc1c(F)c(-c2ccc(NC3CCCC3)cc2)c(C)c(F)c1/C=C(\F)C(=O)O.
What is the InChIKey of (Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid?
The InChIKey is RABIMQSEPSHSIZ-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H22F3NO2/c1-12-17(11-18(23)22(27)28)20(24)13(2)19(21(12)25)14-7-9-16(10-8-14)26-15-5-3-4-6-15/h7-11,15,26H,3-6H2,1-2H3,(H,27,28)/b18-11-.
What are the key properties of (Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid?
(Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoroprop-2-enoic acid has a molecular weight of 389.42 g/mol, XLogP of 6.00, 5 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-fluoroprop-2-enoic acid is sourced from PubChem (CID 59031174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).