1-(3,4-dihydroxyphenyl)-N-[4-[4-(phosphanylmethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C24H21F3NO3P — CID 71174126

IUPAC1-(3,4-dihydroxyphenyl)-N-[4-[4-(phosphanylmethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(-c2ccc(CP)cc2)c(C(F)(F)F)c1)C1(c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C24H21F3NO3P/c25-24(26,27)19-12-17(6-7-18(19)15-3-1-14(13-32)2-4-15)28-22(31)23(9-10-23)16-5-8-20(29)21(30)11-16/h1-8,11-12,29-30H,9-10,13,32H2,(H,28,31)
InChIKeySPIQLWATCZXOTI-UHFFFAOYSA-N
MW459.40 g/mol
LogP5.83
Rot. Bonds5

About 1-(3,4-dihydroxyphenyl)-N-[4-[4-(phosphanylmethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

1-(3,4-dihydroxyphenyl)-N-[4-[4-(phosphanylmethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 71174126) has the molecular formula C24H21F3NO3P and a molecular weight of 459.40 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-N-[4-[4-(phosphanylmethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-N-[4-[4-(phosphanylmethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID71174126
Molecular FormulaC24H21F3NO3P
Molecular Weight459.40 g/mol
Exact Mass459.12
IUPAC Name1-(3,4-dihydroxyphenyl)-N-[4-[4-(phosphanylmethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(-c2ccc(CP)cc2)c(C(F)(F)F)c1)C1(c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C24H21F3NO3P/c25-24(26,27)19-12-17(6-7-18(19)15-3-1-14(13-32)2-4-15)28-22(31)23(9-10-23)16-5-8-20(29)21(30)11-16/h1-8,11-12,29-30H,9-10,13,32H2,(H,28,31)
InChIKeySPIQLWATCZXOTI-UHFFFAOYSA-N
XLogP5.83
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.40
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-chlorophenyl)-3-(trifluoromethyl)phenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide
CID 71174092
N-[4-tert-butyl-3-[4-(hydroxymethyl)phenyl]phenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide
CID 71174364
1-(3,4-dihydroxyphenyl)-N-[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
CID 71174082
1-(1,3-benzodioxol-5-yl)-N-[4-phenyl-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159543458
1-(1,3-benzodioxol-5-yl)-N-[4-[4-(methylsulfamoyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 59206982
1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
CID 71174077
1-(1,3-benzodioxol-5-yl)-N-[4-[2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 59206387
4-[5-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-ethylphenyl]-N,N-diethylbenzamide
CID 71174352
1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-[4-(piperidine-1-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 71174377
3-[4-[[1-(3,4-dihydroxyphenyl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methylbenzamide
CID 71174360
1-(1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 59206609
N-[3-[4-acetamido-2-(trifluoromethyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59206252

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-N-[4-[4-(phosphanylmethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-N-[4-[4-(phosphanylmethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 71174126) is 1-(3,4-dihydroxyphenyl)-N-[4-[4-(phosphanylmethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-N-[4-[4-(phosphanylmethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-N-[4-[4-(phosphanylmethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is O=C(Nc1ccc(-c2ccc(CP)cc2)c(C(F)(F)F)c1)C1(c2ccc(O)c(O)c2)CC1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-N-[4-[4-(phosphanylmethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is SPIQLWATCZXOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3NO3P/c25-24(26,27)19-12-17(6-7-18(19)15-3-1-14(13-32)2-4-15)28-22(31)23(9-10-23)16-5-8-20(29)21(30)11-16/h1-8,11-12,29-30H,9-10,13,32H2,(H,28,31).
What are the key properties of 1-(3,4-dihydroxyphenyl)-N-[4-[4-(phosphanylmethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
1-(3,4-dihydroxyphenyl)-N-[4-[4-(phosphanylmethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 459.40 g/mol, XLogP of 5.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-N-[4-[4-(phosphanylmethyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 71174126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).