tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate

C31H28ClF3N4O3S — CID 134227703

IUPACtert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N/Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(OC(F)(F)F)cc2)c1)NSc1ccccc1
InChIInChI=1S/C31H28ClF3N4O3S/c1-30(2,3)42-29(40)38-28(39-43-25-7-5-4-6-8-25)37-19-20-17-26(21-11-15-24(16-12-21)41-31(33,34)35)27(36-18-20)22-9-13-23(32)14-10-22/h4-18H,19H2,1-3H3,(H2,37,38,39,40)
InChIKeyZKLRISYHMBCDJE-UHFFFAOYSA-N
MW629.10 g/mol
LogP8.65
Rot. Bonds7

About tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate

tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate (PubChem CID 134227703) has the molecular formula C31H28ClF3N4O3S and a molecular weight of 629.10 g/mol. Its IUPAC name is tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
PubChem CID134227703
Molecular FormulaC31H28ClF3N4O3S
Molecular Weight629.10 g/mol
Exact Mass628.15
IUPAC Nametert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N/Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(OC(F)(F)F)cc2)c1)NSc1ccccc1
InChIInChI=1S/C31H28ClF3N4O3S/c1-30(2,3)42-29(40)38-28(39-43-25-7-5-4-6-8-25)37-19-20-17-26(21-11-15-24(16-12-21)41-31(33,34)35)27(36-18-20)22-9-13-23(32)14-10-22/h4-18H,19H2,1-3H3,(H2,37,38,39,40)
InChIKeyZKLRISYHMBCDJE-UHFFFAOYSA-N
XLogP8.65
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.10
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-phenyl-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
CID 134227688
tert-butyl N-[N'-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
CID 134228100
tert-butyl N-[N'-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-N-(furan-3-ylsulfanyl)carbamimidoyl]carbamate
CID 134228076
tert-butyl N-[N-(benzenesulfonyl)-N'-[[6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate
CID 134227798
1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]guanidine
CID 134228127
2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfanylguanidine
CID 134228153
tert-butyl N-[[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]methyl]carbamate
CID 121449320
tert-butyl N-[N-(benzenesulfonyl)-N'-[[4,5-bis(4-chlorophenyl)-2-methoxyphenyl]methyl]carbamimidoyl]carbamate
CID 142418414
tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate
CID 11121334
tert-butyl N-[2-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]propan-2-yl]carbamate
CID 121449253
1-(benzenesulfonyl)-2-[[6-phenyl-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine
CID 134227859
2-[5-chloro-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]acetonitrile
CID 133094110

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate (CID 134227703) is tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate is CC(C)(C)OC(=O)N/C(=N/Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(OC(F)(F)F)cc2)c1)NSc1ccccc1.
What is the InChIKey of tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate?
The InChIKey is ZKLRISYHMBCDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N4O3S/c1-30(2,3)42-29(40)38-28(39-43-25-7-5-4-6-8-25)37-19-20-17-26(21-11-15-24(16-12-21)41-31(33,34)35)27(36-18-20)22-9-13-23(32)14-10-22/h4-18H,19H2,1-3H3,(H2,37,38,39,40).
What are the key properties of tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate?
tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate has a molecular weight of 629.10 g/mol, XLogP of 8.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate is sourced from PubChem (CID 134227703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).