4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoic acid

C23H26F2N4O3 — CID 176561920

IUPAC4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1C1CN(C(/C=C(\N)c2ccccc2O)=C(N)N)CCC1(F)F
InChIInChI=1S/C23H26F2N4O3/c1-13-10-14(22(31)32)6-7-15(13)17-12-29(9-8-23(17,24)25)19(21(27)28)11-18(26)16-4-2-3-5-20(16)30/h2-7,10-11,17,30H,8-9,12,26-28H2,1H3,(H,31,32)/b18-11-
InChIKeyDPUXCPJLSVFMFH-WQRHYEAKSA-N
MW444.48 g/mol
LogP2.91
Rot. Bonds5

About 4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoic acid

4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoic acid (PubChem CID 176561920) has the molecular formula C23H26F2N4O3 and a molecular weight of 444.48 g/mol. Its IUPAC name is 4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoic acid
PubChem CID176561920
Molecular FormulaC23H26F2N4O3
Molecular Weight444.48 g/mol
Exact Mass444.20
IUPAC Name4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1C1CN(C(/C=C(\N)c2ccccc2O)=C(N)N)CCC1(F)F
InChIInChI=1S/C23H26F2N4O3/c1-13-10-14(22(31)32)6-7-15(13)17-12-29(9-8-23(17,24)25)19(21(27)28)11-18(26)16-4-2-3-5-20(16)30/h2-7,10-11,17,30H,8-9,12,26-28H2,1H3,(H,31,32)/b18-11-
InChIKeyDPUXCPJLSVFMFH-WQRHYEAKSA-N
XLogP2.91
TPSA138.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoic acid (CID 176561920) is 4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1C1CN(C(/C=C(\N)c2ccccc2O)=C(N)N)CCC1(F)F.
What is the InChIKey of 4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoic acid?
The InChIKey is DPUXCPJLSVFMFH-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H26F2N4O3/c1-13-10-14(22(31)32)6-7-15(13)17-12-29(9-8-23(17,24)25)19(21(27)28)11-18(26)16-4-2-3-5-20(16)30/h2-7,10-11,17,30H,8-9,12,26-28H2,1H3,(H,31,32)/b18-11-.
What are the key properties of 4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoic acid?
4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoic acid has a molecular weight of 444.48 g/mol, XLogP of 2.91, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoic acid is sourced from PubChem (CID 176561920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).