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

C33H33ClFN3O5 — CID 91311212

IUPACN-tert-butyl-2-[(3-chlorophenyl)-(4-fluorophenyl)methoxy]-5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]benzamide
SMILESCOc1ccc(NC(=O)Nc2ccc(OC(c3ccc(F)cc3)c3cccc(Cl)c3)c(C(=O)NC(C)(C)C)c2)cc1CO
InChIInChI=1S/C33H33ClFN3O5/c1-33(2,3)38-31(40)27-18-26(37-32(41)36-25-12-14-28(42-4)22(17-25)19-39)13-15-29(27)43-30(20-8-10-24(35)11-9-20)21-6-5-7-23(34)16-21/h5-18,30,39H,19H2,1-4H3,(H,38,40)(H2,36,37,41)
InChIKeyLDAKGDMJOCLVQN-UHFFFAOYSA-N
MW606.09 g/mol
LogP7.32
Rot. Bonds9

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

N-tert-butyl-2-[(3-chlorophenyl)-(4-fluorophenyl)methoxy]-5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]benzamide (PubChem CID 91311212) has the molecular formula C33H33ClFN3O5 and a molecular weight of 606.09 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-chlorophenyl)-(4-fluorophenyl)methoxy]-5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3-chlorophenyl)-(4-fluorophenyl)methoxy]-5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]benzamide
PubChem CID91311212
Molecular FormulaC33H33ClFN3O5
Molecular Weight606.09 g/mol
Exact Mass605.21
IUPAC NameN-tert-butyl-2-[(3-chlorophenyl)-(4-fluorophenyl)methoxy]-5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]benzamide
SMILESCOc1ccc(NC(=O)Nc2ccc(OC(c3ccc(F)cc3)c3cccc(Cl)c3)c(C(=O)NC(C)(C)C)c2)cc1CO
InChIInChI=1S/C33H33ClFN3O5/c1-33(2,3)38-31(40)27-18-26(37-32(41)36-25-12-14-28(42-4)22(17-25)19-39)13-15-29(27)43-30(20-8-10-24(35)11-9-20)21-6-5-7-23(34)16-21/h5-18,30,39H,19H2,1-4H3,(H,38,40)(H2,36,37,41)
InChIKeyLDAKGDMJOCLVQN-UHFFFAOYSA-N
XLogP7.32
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.09
LogP ≤ 57.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[(4-chlorophenyl)-(3-fluorophenyl)methoxy]-5-[(3,4-dimethoxyphenyl)carbamoylamino]benzamide
CID 10145509
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
N-tert-butyl-5-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-2-methoxybenzamide
CID 139347852
methyl 5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]-2-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 91147202
5-chloro-N-[2-(4-fluorophenyl)propan-2-yl]-2-methoxybenzamide
CID 166667390
N-[3-(hydroxymethyl)-4-methoxyphenyl]acetamide
CID 82469130
1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)urea
CID 42960515
1-(3-chlorophenyl)-3-[(1R)-1-(4-fluorophenyl)ethyl]urea
CID 27868351
2-(5-chloro-2-methoxyphenyl)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 9092722
N-(3-amino-4-methoxyphenyl)-5-(tert-butylcarbamoylamino)-2-chlorobenzamide
CID 119419296
1-(3-chlorophenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 976862

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)-(4-fluorophenyl)methoxy]-5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]benzamide?
The IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)-(4-fluorophenyl)methoxy]-5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]benzamide (CID 91311212) is N-tert-butyl-2-[(3-chlorophenyl)-(4-fluorophenyl)methoxy]-5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]benzamide.
What is the SMILES notation for N-tert-butyl-2-[(3-chlorophenyl)-(4-fluorophenyl)methoxy]-5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]benzamide?
The canonical SMILES for N-tert-butyl-2-[(3-chlorophenyl)-(4-fluorophenyl)methoxy]-5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]benzamide is COc1ccc(NC(=O)Nc2ccc(OC(c3ccc(F)cc3)c3cccc(Cl)c3)c(C(=O)NC(C)(C)C)c2)cc1CO.
What is the InChIKey of N-tert-butyl-2-[(3-chlorophenyl)-(4-fluorophenyl)methoxy]-5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]benzamide?
The InChIKey is LDAKGDMJOCLVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN3O5/c1-33(2,3)38-31(40)27-18-26(37-32(41)36-25-12-14-28(42-4)22(17-25)19-39)13-15-29(27)43-30(20-8-10-24(35)11-9-20)21-6-5-7-23(34)16-21/h5-18,30,39H,19H2,1-4H3,(H,38,40)(H2,36,37,41).
What are the key properties of N-tert-butyl-2-[(3-chlorophenyl)-(4-fluorophenyl)methoxy]-5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]benzamide?
N-tert-butyl-2-[(3-chlorophenyl)-(4-fluorophenyl)methoxy]-5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]benzamide has a molecular weight of 606.09 g/mol, XLogP of 7.32, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3-chlorophenyl)-(4-fluorophenyl)methoxy]-5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]benzamide is sourced from PubChem (CID 91311212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).