[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenyl]-(3-methoxycarbonylphenyl)carbamic acid

C23H17ClF3N3O5 — CID 174441868

IUPAC[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenyl]-(3-methoxycarbonylphenyl)carbamic acid
SMILESCOC(=O)c1cccc(N(C(=O)O)c2ccc(N(C(N)=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C23H17ClF3N3O5/c1-35-20(31)13-3-2-4-16(11-13)30(22(33)34)15-7-5-14(6-8-15)29(21(28)32)17-9-10-19(24)18(12-17)23(25,26)27/h2-12H,1H3,(H2,28,32)(H,33,34)
InChIKeySPOXIIISKWXZLL-UHFFFAOYSA-N
MW507.85 g/mol
LogP6.18
Rot. Bonds5

About [4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenyl]-(3-methoxycarbonylphenyl)carbamic acid

[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenyl]-(3-methoxycarbonylphenyl)carbamic acid (PubChem CID 174441868) has the molecular formula C23H17ClF3N3O5 and a molecular weight of 507.85 g/mol. Its IUPAC name is [4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenyl]-(3-methoxycarbonylphenyl)carbamic acid.

Molecular Properties

Compound Name[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenyl]-(3-methoxycarbonylphenyl)carbamic acid
PubChem CID174441868
Molecular FormulaC23H17ClF3N3O5
Molecular Weight507.85 g/mol
Exact Mass507.08
IUPAC Name[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenyl]-(3-methoxycarbonylphenyl)carbamic acid
SMILESCOC(=O)c1cccc(N(C(=O)O)c2ccc(N(C(N)=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C23H17ClF3N3O5/c1-35-20(31)13-3-2-4-16(11-13)30(22(33)34)15-7-5-14(6-8-15)29(21(28)32)17-9-10-19(24)18(12-17)23(25,26)27/h2-12H,1H3,(H2,28,32)(H,33,34)
InChIKeySPOXIIISKWXZLL-UHFFFAOYSA-N
XLogP6.18
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.85
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,3-difluorophenyl)urea
CID 90751133
5-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide
CID 69306671
3-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid
CID 18471636
4-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid
CID 70144203
methyl 3-[cyclopropyl(trifluoromethyl)amino]benzoate
CID 71648217
1-[4-chloro-3-(trifluoromethyl)phenyl]-1-(N-methyl-3-pyrimidin-5-ylanilino)urea
CID 67162073
4-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide;naphthalene-1,5-disulfonic acid
CID 87327509
2-[N-(2-aminoethyl)-3-methoxycarbonylanilino]acetic acid
CID 117013532
N-[4-chloro-3-(trifluoromethyl)phenyl]-N-phenylmethoxybenzamide
CID 142711619
[4-chloro-3-(trifluoromethyl)anilino] benzoate
CID 174783175
methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate
CID 66718347
[3-chloro-4-nitro-5-(trifluoromethyl)phenyl]-phenylcarbamic acid
CID 67233128

Frequently Asked Questions

What is the IUPAC name of [4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenyl]-(3-methoxycarbonylphenyl)carbamic acid?
The IUPAC name of [4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenyl]-(3-methoxycarbonylphenyl)carbamic acid (CID 174441868) is [4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenyl]-(3-methoxycarbonylphenyl)carbamic acid.
What is the SMILES notation for [4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenyl]-(3-methoxycarbonylphenyl)carbamic acid?
The canonical SMILES for [4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenyl]-(3-methoxycarbonylphenyl)carbamic acid is COC(=O)c1cccc(N(C(=O)O)c2ccc(N(C(N)=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)c1.
What is the InChIKey of [4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenyl]-(3-methoxycarbonylphenyl)carbamic acid?
The InChIKey is SPOXIIISKWXZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O5/c1-35-20(31)13-3-2-4-16(11-13)30(22(33)34)15-7-5-14(6-8-15)29(21(28)32)17-9-10-19(24)18(12-17)23(25,26)27/h2-12H,1H3,(H2,28,32)(H,33,34).
What are the key properties of [4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenyl]-(3-methoxycarbonylphenyl)carbamic acid?
[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenyl]-(3-methoxycarbonylphenyl)carbamic acid has a molecular weight of 507.85 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenyl]-(3-methoxycarbonylphenyl)carbamic acid is sourced from PubChem (CID 174441868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).