N-tert-butyl-2-[(4-chlorophenyl)-(3-fluorophenyl)methoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzamide

C33H33ClFN3O5 — CID 10145509

IUPACN-tert-butyl-2-[(4-chlorophenyl)-(3-fluorophenyl)methoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzamide
SMILESCOc1ccc(NC(=O)Nc2ccc(OC(c3ccc(Cl)cc3)c3cccc(F)c3)c(C(=O)NC(C)(C)C)c2)cc1OC
InChIInChI=1S/C33H33ClFN3O5/c1-33(2,3)38-31(39)26-18-24(36-32(40)37-25-14-16-28(41-4)29(19-25)42-5)13-15-27(26)43-30(20-9-11-22(34)12-10-20)21-7-6-8-23(35)17-21/h6-19,30H,1-5H3,(H,38,39)(H2,36,37,40)
InChIKeyFIGQJTRBBWPEMR-UHFFFAOYSA-N
MW606.09 g/mol
LogP7.84
Rot. Bonds9

About N-tert-butyl-2-[(4-chlorophenyl)-(3-fluorophenyl)methoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzamide

N-tert-butyl-2-[(4-chlorophenyl)-(3-fluorophenyl)methoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzamide (PubChem CID 10145509) has the molecular formula C33H33ClFN3O5 and a molecular weight of 606.09 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-chlorophenyl)-(3-fluorophenyl)methoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-chlorophenyl)-(3-fluorophenyl)methoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzamide
PubChem CID10145509
Molecular FormulaC33H33ClFN3O5
Molecular Weight606.09 g/mol
Exact Mass605.21
IUPAC NameN-tert-butyl-2-[(4-chlorophenyl)-(3-fluorophenyl)methoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzamide
SMILESCOc1ccc(NC(=O)Nc2ccc(OC(c3ccc(Cl)cc3)c3cccc(F)c3)c(C(=O)NC(C)(C)C)c2)cc1OC
InChIInChI=1S/C33H33ClFN3O5/c1-33(2,3)38-31(39)26-18-24(36-32(40)37-25-14-16-28(41-4)29(19-25)42-5)13-15-27(26)43-30(20-9-11-22(34)12-10-20)21-7-6-8-23(35)17-21/h6-19,30H,1-5H3,(H,38,39)(H2,36,37,40)
InChIKeyFIGQJTRBBWPEMR-UHFFFAOYSA-N
XLogP7.84
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.09
LogP ≤ 57.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[(3-chlorophenyl)-(4-fluorophenyl)methoxy]-5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]benzamide
CID 91311212
methyl 2-[(3,4-difluorophenyl)-phenylmethoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzoate
CID 10119979
methyl 2-[bis(4-chlorophenyl)methoxy]-5-[[4-(hydroxymethyl)phenyl]carbamoylamino]benzoate
CID 91261639
6-N-tert-butyl-2-N-(3,4-dimethoxyphenyl)pyridine-2,6-dicarboxamide
CID 109099186
1-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)urea
CID 4995213
1-tert-butyl-3-[3-(difluoromethoxy)-4-methoxyphenyl]urea
CID 78842481
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3,4-dimethoxyphenyl)urea
CID 1297847
N-tert-butyl-5-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-2-methoxybenzamide
CID 139347852
1-(3-chloro-4-methoxyphenyl)-3-[2-(4-chlorophenyl)propan-2-yl]urea
CID 113216338
1-[1-(4-chlorophenoxy)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 108879704
1-(3,4-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)propan-2-yl]urea
CID 113216738
N-(3,4-dimethoxyphenyl)-2-(3-fluorophenoxy)propanamide
CID 51233943

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)-(3-fluorophenyl)methoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzamide?
The IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)-(3-fluorophenyl)methoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzamide (CID 10145509) is N-tert-butyl-2-[(4-chlorophenyl)-(3-fluorophenyl)methoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzamide.
What is the SMILES notation for N-tert-butyl-2-[(4-chlorophenyl)-(3-fluorophenyl)methoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzamide?
The canonical SMILES for N-tert-butyl-2-[(4-chlorophenyl)-(3-fluorophenyl)methoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzamide is COc1ccc(NC(=O)Nc2ccc(OC(c3ccc(Cl)cc3)c3cccc(F)c3)c(C(=O)NC(C)(C)C)c2)cc1OC.
What is the InChIKey of N-tert-butyl-2-[(4-chlorophenyl)-(3-fluorophenyl)methoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzamide?
The InChIKey is FIGQJTRBBWPEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN3O5/c1-33(2,3)38-31(39)26-18-24(36-32(40)37-25-14-16-28(41-4)29(19-25)42-5)13-15-27(26)43-30(20-9-11-22(34)12-10-20)21-7-6-8-23(35)17-21/h6-19,30H,1-5H3,(H,38,39)(H2,36,37,40).
What are the key properties of N-tert-butyl-2-[(4-chlorophenyl)-(3-fluorophenyl)methoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzamide?
N-tert-butyl-2-[(4-chlorophenyl)-(3-fluorophenyl)methoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzamide has a molecular weight of 606.09 g/mol, XLogP of 7.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-chlorophenyl)-(3-fluorophenyl)methoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzamide is sourced from PubChem (CID 10145509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).