N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-deuteriooxyphenyl]-3-methylbenzamide

C23H18F6N2O3 — CID 58862935

IUPACN-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-deuteriooxyphenyl]-3-methylbenzamide
SMILES[2H]Oc1ccc(C(c2ccc(O)c(N)c2)(C(F)(F)F)C(F)(F)F)cc1NC(=O)c1cccc(C)c1
InChIInChI=1S/C23H18F6N2O3/c1-12-3-2-4-13(9-12)20(34)31-17-11-15(6-8-19(17)33)21(22(24,25)26,23(27,28)29)14-5-7-18(32)16(30)10-14/h2-11,32-33H,30H2,1H3,(H,31,34)/i/hD
InChIKeyDWYRJJZORXMWKG-DYCDLGHISA-N
MW485.40 g/mol
LogP5.65
Rot. Bonds5

About N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-deuteriooxyphenyl]-3-methylbenzamide

N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-deuteriooxyphenyl]-3-methylbenzamide (PubChem CID 58862935) has the molecular formula C23H18F6N2O3 and a molecular weight of 485.40 g/mol. Its IUPAC name is N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-deuteriooxyphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-deuteriooxyphenyl]-3-methylbenzamide
PubChem CID58862935
Molecular FormulaC23H18F6N2O3
Molecular Weight485.40 g/mol
Exact Mass485.13
IUPAC NameN-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-deuteriooxyphenyl]-3-methylbenzamide
SMILES[2H]Oc1ccc(C(c2ccc(O)c(N)c2)(C(F)(F)F)C(F)(F)F)cc1NC(=O)c1cccc(C)c1
InChIInChI=1S/C23H18F6N2O3/c1-12-3-2-4-13(9-12)20(34)31-17-11-15(6-8-19(17)33)21(22(24,25)26,23(27,28)29)14-5-7-18(32)16(30)10-14/h2-11,32-33H,30H2,1H3,(H,31,34)/i/hD
InChIKeyDWYRJJZORXMWKG-DYCDLGHISA-N
XLogP5.65
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.40
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyanilino]acetyl]benzamide
CID 89159474
3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]benzamide
CID 170150968
1-N,3-N-bis[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide
CID 58868378
3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]benzene-1,3-dicarboxamide
CID 91527526
CID 58696740
CID 58696740
4-hydroxy-3-[(3-methylbenzoyl)amino]benzamide
CID 70334005
2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
CID 161319998
3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(5-methylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide
CID 145197022
3-(2-ethyl-2-methylbutanoyl)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-methylpentan-3-ylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide
CID 89225691
N-[2-hydroxy-5-[4-hydroxy-3-[(3-methylbenzoyl)amino]benzoyl]phenyl]-3-methylbenzamide
CID 139492461
3-N-[2-deuteriooxy-5-[2-[3-[[4-[4-[[2-deuteriooxy-5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1-N-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-hydroxyphenyl]benzene-1,3-dicarboxamide
CID 58711445
N-[2-hydroxy-5-[4-hydroxy-3-[(3-methylbenzoyl)amino]anilino]phenyl]-3-methylbenzamide
CID 139492464

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-deuteriooxyphenyl]-3-methylbenzamide?
The IUPAC name of N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-deuteriooxyphenyl]-3-methylbenzamide (CID 58862935) is N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-deuteriooxyphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-deuteriooxyphenyl]-3-methylbenzamide?
The canonical SMILES for N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-deuteriooxyphenyl]-3-methylbenzamide is [2H]Oc1ccc(C(c2ccc(O)c(N)c2)(C(F)(F)F)C(F)(F)F)cc1NC(=O)c1cccc(C)c1.
What is the InChIKey of N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-deuteriooxyphenyl]-3-methylbenzamide?
The InChIKey is DWYRJJZORXMWKG-DYCDLGHISA-N. The full InChI is InChI=1S/C23H18F6N2O3/c1-12-3-2-4-13(9-12)20(34)31-17-11-15(6-8-19(17)33)21(22(24,25)26,23(27,28)29)14-5-7-18(32)16(30)10-14/h2-11,32-33H,30H2,1H3,(H,31,34)/i/hD.
What are the key properties of N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-deuteriooxyphenyl]-3-methylbenzamide?
N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-deuteriooxyphenyl]-3-methylbenzamide has a molecular weight of 485.40 g/mol, XLogP of 5.65, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-deuteriooxyphenyl]-3-methylbenzamide is sourced from PubChem (CID 58862935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).