tert-butyl N-[[3-[(3,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]carbamoyl]phenyl]methyl]carbamate

C27H27Cl2FN2O3 — CID 66616567

IUPACtert-butyl N-[[3-[(3,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(C(=O)N(Cc2ccc(F)cc2)Cc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C27H27Cl2FN2O3/c1-27(2,3)35-26(34)31-15-19-5-4-6-21(11-19)25(33)32(16-18-7-9-24(30)10-8-18)17-20-12-22(28)14-23(29)13-20/h4-14H,15-17H2,1-3H3,(H,31,34)
InChIKeyKPMCTENQUQNMJT-UHFFFAOYSA-N
MW517.43 g/mol
LogP7.00
Rot. Bonds7

About tert-butyl N-[[3-[(3,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]carbamoyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[(3,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 66616567) has the molecular formula C27H27Cl2FN2O3 and a molecular weight of 517.43 g/mol. Its IUPAC name is tert-butyl N-[[3-[(3,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(3,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]carbamoyl]phenyl]methyl]carbamate
PubChem CID66616567
Molecular FormulaC27H27Cl2FN2O3
Molecular Weight517.43 g/mol
Exact Mass516.14
IUPAC Nametert-butyl N-[[3-[(3,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(C(=O)N(Cc2ccc(F)cc2)Cc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C27H27Cl2FN2O3/c1-27(2,3)35-26(34)31-15-19-5-4-6-21(11-19)25(33)32(16-18-7-9-24(30)10-8-18)17-20-12-22(28)14-23(29)13-20/h4-14H,15-17H2,1-3H3,(H,31,34)
InChIKeyKPMCTENQUQNMJT-UHFFFAOYSA-N
XLogP7.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.43
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[[3-[(3,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]carbamoyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

N-[[3-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide;tert-butyl N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]carbamate
CID 158283966
tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate
CID 44817757
tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate
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tert-butyl N-[[3-[ethyl(pyrrolidin-1-yl)carbamoyl]phenyl]methyl]carbamate
CID 67417456
tert-butyl N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]carbamate
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3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
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tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
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tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[[5-[(3-fluorophenyl)methylcarbamoyl]furan-2-yl]methyl]carbamate
CID 71995210
tert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(3,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[(3,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]carbamoyl]phenyl]methyl]carbamate (CID 66616567) is tert-butyl N-[[3-[(3,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(3,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[(3,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]carbamoyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(C(=O)N(Cc2ccc(F)cc2)Cc2cc(Cl)cc(Cl)c2)c1.
What is the InChIKey of tert-butyl N-[[3-[(3,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]carbamoyl]phenyl]methyl]carbamate?
The InChIKey is KPMCTENQUQNMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2FN2O3/c1-27(2,3)35-26(34)31-15-19-5-4-6-21(11-19)25(33)32(16-18-7-9-24(30)10-8-18)17-20-12-22(28)14-23(29)13-20/h4-14H,15-17H2,1-3H3,(H,31,34).
What are the key properties of tert-butyl N-[[3-[(3,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]carbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[(3,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 517.43 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(3,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 66616567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).