[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 3-formamido-2-phenylmethoxypropanoate

C25H20ClF3N2O5 — CID 91386618

IUPAC[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 3-formamido-2-phenylmethoxypropanoate
SMILESO=CNCC(OCc1ccccc1)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20ClF3N2O5/c26-18-8-11-21(20(12-18)23(33)31-19-9-6-17(7-10-19)25(27,28)29)36-24(34)22(13-30-15-32)35-14-16-4-2-1-3-5-16/h1-12,15,22H,13-14H2,(H,30,32)(H,31,33)
InChIKeyZMUNFXDYMSDIJI-UHFFFAOYSA-N
MW520.89 g/mol
LogP4.85
Rot. Bonds10

About [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 3-formamido-2-phenylmethoxypropanoate

[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 3-formamido-2-phenylmethoxypropanoate (PubChem CID 91386618) has the molecular formula C25H20ClF3N2O5 and a molecular weight of 520.89 g/mol. Its IUPAC name is [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 3-formamido-2-phenylmethoxypropanoate.

Molecular Properties

Compound Name[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 3-formamido-2-phenylmethoxypropanoate
PubChem CID91386618
Molecular FormulaC25H20ClF3N2O5
Molecular Weight520.89 g/mol
Exact Mass520.10
IUPAC Name[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 3-formamido-2-phenylmethoxypropanoate
SMILESO=CNCC(OCc1ccccc1)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20ClF3N2O5/c26-18-8-11-21(20(12-18)23(33)31-19-9-6-17(7-10-19)25(27,28)29)36-24(34)22(13-30-15-32)35-14-16-4-2-1-3-5-16/h1-12,15,22H,13-14H2,(H,30,32)(H,31,33)
InChIKeyZMUNFXDYMSDIJI-UHFFFAOYSA-N
XLogP4.85
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.89
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 44574093
[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2-chloroethyl)carbamate
CID 122188848
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] N-phenylcarbamate
CID 127028067
[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-cyclohexylcarbamate
CID 155556041
[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 44574169
N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-2-(2-oxo-3-phenylpropoxy)benzamide
CID 10369262
[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate
CID 87535284
4-chloro-2-diethoxyphosphinothioyloxy-N-[4-(trifluoromethyl)phenyl]benzamide
CID 102358374
2-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2064029
4-methoxy-3-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 141401916
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] acetate
CID 35214415
[5-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate
CID 86576946

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 3-formamido-2-phenylmethoxypropanoate?
The IUPAC name of [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 3-formamido-2-phenylmethoxypropanoate (CID 91386618) is [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 3-formamido-2-phenylmethoxypropanoate.
What is the SMILES notation for [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 3-formamido-2-phenylmethoxypropanoate?
The canonical SMILES for [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 3-formamido-2-phenylmethoxypropanoate is O=CNCC(OCc1ccccc1)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 3-formamido-2-phenylmethoxypropanoate?
The InChIKey is ZMUNFXDYMSDIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O5/c26-18-8-11-21(20(12-18)23(33)31-19-9-6-17(7-10-19)25(27,28)29)36-24(34)22(13-30-15-32)35-14-16-4-2-1-3-5-16/h1-12,15,22H,13-14H2,(H,30,32)(H,31,33).
What are the key properties of [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 3-formamido-2-phenylmethoxypropanoate?
[4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 3-formamido-2-phenylmethoxypropanoate has a molecular weight of 520.89 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] 3-formamido-2-phenylmethoxypropanoate is sourced from PubChem (CID 91386618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).