tert-butyl N-[2-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(4-fluorophenyl)carbamoyl]amino]ethyl]carbamate

C29H32F3N3O5 — CID 71175721

IUPACtert-butyl N-[2-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(4-fluorophenyl)carbamoyl]amino]ethyl]carbamate
SMILESCOc1cc(CN(CCNC(=O)OC(C)(C)C)C(=O)Nc2ccc(F)cc2)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C29H32F3N3O5/c1-29(2,3)40-28(37)33-13-14-35(27(36)34-23-10-8-21(30)9-11-23)17-19-5-12-25(26(15-19)38-4)39-18-20-6-7-22(31)16-24(20)32/h5-12,15-16H,13-14,17-18H2,1-4H3,(H,33,37)(H,34,36)
InChIKeyBSLFAORYFNYNSL-UHFFFAOYSA-N
MW559.59 g/mol
LogP6.25
Rot. Bonds10

About tert-butyl N-[2-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(4-fluorophenyl)carbamoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(4-fluorophenyl)carbamoyl]amino]ethyl]carbamate (PubChem CID 71175721) has the molecular formula C29H32F3N3O5 and a molecular weight of 559.59 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(4-fluorophenyl)carbamoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(4-fluorophenyl)carbamoyl]amino]ethyl]carbamate
PubChem CID71175721
Molecular FormulaC29H32F3N3O5
Molecular Weight559.59 g/mol
Exact Mass559.23
IUPAC Nametert-butyl N-[2-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(4-fluorophenyl)carbamoyl]amino]ethyl]carbamate
SMILESCOc1cc(CN(CCNC(=O)OC(C)(C)C)C(=O)Nc2ccc(F)cc2)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C29H32F3N3O5/c1-29(2,3)40-28(37)33-13-14-35(27(36)34-23-10-8-21(30)9-11-23)17-19-5-12-25(26(15-19)38-4)39-18-20-6-7-22(31)16-24(20)32/h5-12,15-16H,13-14,17-18H2,1-4H3,(H,33,37)(H,34,36)
InChIKeyBSLFAORYFNYNSL-UHFFFAOYSA-N
XLogP6.25
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(4-fluorophenyl)carbamoyl]amino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-aminoethyl)-1-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(4-fluorophenyl)urea
CID 71175923
tert-butyl N-[2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl]carbamate
CID 59799969
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]ethyl]carbamate
CID 11713374
1-(2-aminoethyl)-3-(2-chlorophenyl)-1-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]urea
CID 69402645
N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide
CID 59799983
N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 69314927
tert-butyl N-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]carbamate
CID 59596853
tert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919920
2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl N-tert-butylcarbamate
CID 90687715
3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(4-fluorophenyl)propanamide
CID 113122095
tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 9226000
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 19576925

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(4-fluorophenyl)carbamoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(4-fluorophenyl)carbamoyl]amino]ethyl]carbamate (CID 71175721) is tert-butyl N-[2-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(4-fluorophenyl)carbamoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(4-fluorophenyl)carbamoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(4-fluorophenyl)carbamoyl]amino]ethyl]carbamate is COc1cc(CN(CCNC(=O)OC(C)(C)C)C(=O)Nc2ccc(F)cc2)ccc1OCc1ccc(F)cc1F.
What is the InChIKey of tert-butyl N-[2-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(4-fluorophenyl)carbamoyl]amino]ethyl]carbamate?
The InChIKey is BSLFAORYFNYNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O5/c1-29(2,3)40-28(37)33-13-14-35(27(36)34-23-10-8-21(30)9-11-23)17-19-5-12-25(26(15-19)38-4)39-18-20-6-7-22(31)16-24(20)32/h5-12,15-16H,13-14,17-18H2,1-4H3,(H,33,37)(H,34,36).
What are the key properties of tert-butyl N-[2-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(4-fluorophenyl)carbamoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(4-fluorophenyl)carbamoyl]amino]ethyl]carbamate has a molecular weight of 559.59 g/mol, XLogP of 6.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(4-fluorophenyl)carbamoyl]amino]ethyl]carbamate is sourced from PubChem (CID 71175721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).