N-[2-methyl-5-propan-2-yl-4-[3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenyl]-4-phenoxybenzamide

C37H32F3NO3 — CID 145175045

IUPACN-[2-methyl-5-propan-2-yl-4-[3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenyl]-4-phenoxybenzamide
SMILESCc1cc(-c2cccc(COc3cccc(C(F)(F)F)c3)c2)c(C(C)C)cc1NC(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C37H32F3NO3/c1-24(2)33-22-35(41-36(42)27-15-17-31(18-16-27)44-30-12-5-4-6-13-30)25(3)19-34(33)28-10-7-9-26(20-28)23-43-32-14-8-11-29(21-32)37(38,39)40/h4-22,24H,23H2,1-3H3,(H,41,42)
InChIKeyLDSFSQZVGOZACO-UHFFFAOYSA-N
MW595.66 g/mol
LogP10.43
Rot. Bonds9

About N-[2-methyl-5-propan-2-yl-4-[3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenyl]-4-phenoxybenzamide

N-[2-methyl-5-propan-2-yl-4-[3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenyl]-4-phenoxybenzamide (PubChem CID 145175045) has the molecular formula C37H32F3NO3 and a molecular weight of 595.66 g/mol. Its IUPAC name is N-[2-methyl-5-propan-2-yl-4-[3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenyl]-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[2-methyl-5-propan-2-yl-4-[3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenyl]-4-phenoxybenzamide
PubChem CID145175045
Molecular FormulaC37H32F3NO3
Molecular Weight595.66 g/mol
Exact Mass595.23
IUPAC NameN-[2-methyl-5-propan-2-yl-4-[3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenyl]-4-phenoxybenzamide
SMILESCc1cc(-c2cccc(COc3cccc(C(F)(F)F)c3)c2)c(C(C)C)cc1NC(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C37H32F3NO3/c1-24(2)33-22-35(41-36(42)27-15-17-31(18-16-27)44-30-12-5-4-6-13-30)25(3)19-34(33)28-10-7-9-26(20-28)23-43-32-14-8-11-29(21-32)37(38,39)40/h4-22,24H,23H2,1-3H3,(H,41,42)
InChIKeyLDSFSQZVGOZACO-UHFFFAOYSA-N
XLogP10.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.66
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenoxy]benzoic acid
CID 122634021
2-(4-phenoxyanilino)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
CID 122641984
2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid
CID 122633918
2-[4-(4-fluorophenoxy)anilino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
CID 122641910
2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]benzoic acid
CID 122634065
methyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate
CID 122622653
N-[3-(phenoxymethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 91610384
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-phenylmethoxybenzamide
CID 2288753
N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]-4-phenylmethoxybenzamide
CID 17117343
2-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)benzoic acid
CID 172648598
4-phenylmethoxy-N'-[3-(trifluoromethyl)phenyl]benzohydrazide
CID 55343538
ethyl 4-[3-(trifluoromethyl)phenoxy]benzoate
CID 4268945

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-propan-2-yl-4-[3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenyl]-4-phenoxybenzamide?
The IUPAC name of N-[2-methyl-5-propan-2-yl-4-[3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenyl]-4-phenoxybenzamide (CID 145175045) is N-[2-methyl-5-propan-2-yl-4-[3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenyl]-4-phenoxybenzamide.
What is the SMILES notation for N-[2-methyl-5-propan-2-yl-4-[3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenyl]-4-phenoxybenzamide?
The canonical SMILES for N-[2-methyl-5-propan-2-yl-4-[3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenyl]-4-phenoxybenzamide is Cc1cc(-c2cccc(COc3cccc(C(F)(F)F)c3)c2)c(C(C)C)cc1NC(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[2-methyl-5-propan-2-yl-4-[3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenyl]-4-phenoxybenzamide?
The InChIKey is LDSFSQZVGOZACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F3NO3/c1-24(2)33-22-35(41-36(42)27-15-17-31(18-16-27)44-30-12-5-4-6-13-30)25(3)19-34(33)28-10-7-9-26(20-28)23-43-32-14-8-11-29(21-32)37(38,39)40/h4-22,24H,23H2,1-3H3,(H,41,42).
What are the key properties of N-[2-methyl-5-propan-2-yl-4-[3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenyl]-4-phenoxybenzamide?
N-[2-methyl-5-propan-2-yl-4-[3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenyl]-4-phenoxybenzamide has a molecular weight of 595.66 g/mol, XLogP of 10.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-propan-2-yl-4-[3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenyl]-4-phenoxybenzamide is sourced from PubChem (CID 145175045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).