butyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzoate

C20H18ClF3N2O5 — CID 2160701

IUPACbutyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)N[C@@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)cc1
InChIInChI=1S/C20H18ClF3N2O5/c1-2-3-10-29-17(27)12-4-7-14(8-5-12)25-18(28)26-20(19(22,23)24)30-15-9-6-13(21)11-16(15)31-20/h4-9,11H,2-3,10H2,1H3,(H2,25,26,28)/t20-/m0/s1
InChIKeyQIAIPBFUMBGMIV-FQEVSTJZSA-N
MW458.82 g/mol
LogP5.11
Rot. Bonds6

About butyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzoate

butyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzoate (PubChem CID 2160701) has the molecular formula C20H18ClF3N2O5 and a molecular weight of 458.82 g/mol. Its IUPAC name is butyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzoate
PubChem CID2160701
Molecular FormulaC20H18ClF3N2O5
Molecular Weight458.82 g/mol
Exact Mass458.09
IUPAC Namebutyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)N[C@@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)cc1
InChIInChI=1S/C20H18ClF3N2O5/c1-2-3-10-29-17(27)12-4-7-14(8-5-12)25-18(28)26-20(19(22,23)24)30-15-9-6-13(21)11-16(15)31-20/h4-9,11H,2-3,10H2,1H3,(H2,25,26,28)/t20-/m0/s1
InChIKeyQIAIPBFUMBGMIV-FQEVSTJZSA-N
XLogP5.11
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.82
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzoate with MolForge

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Related Compounds

1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea
CID 3474903
1-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(4-methoxyphenyl)urea
CID 1242923
1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-methoxyethyl)urea
CID 3242697
1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 2160806
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
ethyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate
CID 2160788
ethyl 4-[[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate
CID 2160789
butyl 4-[(2,4-difluorophenyl)carbamoylamino]benzoate
CID 46859665
butyl 4-(1,3-benzodioxol-5-ylmethylcarbamoylamino)benzoate
CID 3806623
butyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 108808160
pentyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzoate
CID 19169101
1-butyl-3-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 2160830

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzoate?
The IUPAC name of butyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzoate (CID 2160701) is butyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzoate.
What is the SMILES notation for butyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzoate?
The canonical SMILES for butyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)N[C@@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)cc1.
What is the InChIKey of butyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzoate?
The InChIKey is QIAIPBFUMBGMIV-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H18ClF3N2O5/c1-2-3-10-29-17(27)12-4-7-14(8-5-12)25-18(28)26-20(19(22,23)24)30-15-9-6-13(21)11-16(15)31-20/h4-9,11H,2-3,10H2,1H3,(H2,25,26,28)/t20-/m0/s1.
What are the key properties of butyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzoate?
butyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzoate has a molecular weight of 458.82 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 2160701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).