N-[1-hydroxy-1-(4-phenoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide

C34H30F3NO3 — CID 67291224

IUPACN-[1-hydroxy-1-(4-phenoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
SMILESO=C(NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccc(Oc2ccccc2)cc1)c1cccc2c1C=CCCC2
InChIInChI=1S/C34H30F3NO3/c35-34(36,37)26-18-14-23(15-19-26)22-31(38-33(40)30-13-7-9-24-8-3-1-6-12-29(24)30)32(39)25-16-20-28(21-17-25)41-27-10-4-2-5-11-27/h2,4-7,9-21,31-32,39H,1,3,8,22H2,(H,38,40)
InChIKeyFMZMPLQZKBGYNF-UHFFFAOYSA-N
MW557.61 g/mol
LogP7.92
Rot. Bonds8

About N-[1-hydroxy-1-(4-phenoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide

N-[1-hydroxy-1-(4-phenoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide (PubChem CID 67291224) has the molecular formula C34H30F3NO3 and a molecular weight of 557.61 g/mol. Its IUPAC name is N-[1-hydroxy-1-(4-phenoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide.

Molecular Properties

Compound NameN-[1-hydroxy-1-(4-phenoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
PubChem CID67291224
Molecular FormulaC34H30F3NO3
Molecular Weight557.61 g/mol
Exact Mass557.22
IUPAC NameN-[1-hydroxy-1-(4-phenoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
SMILESO=C(NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccc(Oc2ccccc2)cc1)c1cccc2c1C=CCCC2
InChIInChI=1S/C34H30F3NO3/c35-34(36,37)26-18-14-23(15-19-26)22-31(38-33(40)30-13-7-9-24-8-3-1-6-12-29(24)30)32(39)25-16-20-28(21-17-25)41-27-10-4-2-5-11-27/h2,4-7,9-21,31-32,39H,1,3,8,22H2,(H,38,40)
InChIKeyFMZMPLQZKBGYNF-UHFFFAOYSA-N
XLogP7.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.61
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-fluorophenyl)-1-hydroxy-3-[3-(trifluoromethylsulfanyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
CID 22261658
N-[1-hydroxy-1-(3-hydroxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
CID 22261954
N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenoxybenzamide
CID 22261718
N-[1-(2-fluoro-4-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
CID 11955402
N-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
CID 22261703
N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-nitro-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 22262253
4-(4-fluorobenzoyl)-N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide
CID 22262341
(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718059
(5Z)-7,8,9,10-tetrahydrobenzo[8]annulene-4-carboxylic acid
CID 22261741
4-fluoro-N-[1-hydroxy-1-naphthalen-1-yl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-carboxamide
CID 22261498
N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-1H-indene-4-carboxamide
CID 91426389
[1-hydroxy-1-(4-pyridin-3-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid
CID 22261831

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-1-(4-phenoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?
The IUPAC name of N-[1-hydroxy-1-(4-phenoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide (CID 67291224) is N-[1-hydroxy-1-(4-phenoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide.
What is the SMILES notation for N-[1-hydroxy-1-(4-phenoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?
The canonical SMILES for N-[1-hydroxy-1-(4-phenoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide is O=C(NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccc(Oc2ccccc2)cc1)c1cccc2c1C=CCCC2.
What is the InChIKey of N-[1-hydroxy-1-(4-phenoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?
The InChIKey is FMZMPLQZKBGYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3NO3/c35-34(36,37)26-18-14-23(15-19-26)22-31(38-33(40)30-13-7-9-24-8-3-1-6-12-29(24)30)32(39)25-16-20-28(21-17-25)41-27-10-4-2-5-11-27/h2,4-7,9-21,31-32,39H,1,3,8,22H2,(H,38,40).
What are the key properties of N-[1-hydroxy-1-(4-phenoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?
N-[1-hydroxy-1-(4-phenoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide has a molecular weight of 557.61 g/mol, XLogP of 7.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-1-(4-phenoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide is sourced from PubChem (CID 67291224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).