tert-butyl 7-chloro-6-[[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C30H30ClF4N3O3S — CID 66707015

IUPACtert-butyl 7-chloro-6-[[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Cl)c(SCc3ccc(C(=O)NCc4ccc(C(F)(F)F)cc4F)cn3)c2CC1
InChIInChI=1S/C30H30ClF4N3O3S/c1-29(2,3)41-28(40)38-12-10-18-6-9-24(31)26(23(18)11-13-38)42-17-22-8-5-20(16-36-22)27(39)37-15-19-4-7-21(14-25(19)32)30(33,34)35/h4-9,14,16H,10-13,15,17H2,1-3H3,(H,37,39)
InChIKeyVPLJGXUYCRZPEP-UHFFFAOYSA-N
MW624.10 g/mol
LogP7.45
Rot. Bonds6

About tert-butyl 7-chloro-6-[[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-chloro-6-[[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 66707015) has the molecular formula C30H30ClF4N3O3S and a molecular weight of 624.10 g/mol. Its IUPAC name is tert-butyl 7-chloro-6-[[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-6-[[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID66707015
Molecular FormulaC30H30ClF4N3O3S
Molecular Weight624.10 g/mol
Exact Mass623.16
IUPAC Nametert-butyl 7-chloro-6-[[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Cl)c(SCc3ccc(C(=O)NCc4ccc(C(F)(F)F)cc4F)cn3)c2CC1
InChIInChI=1S/C30H30ClF4N3O3S/c1-29(2,3)41-28(40)38-12-10-18-6-9-24(31)26(23(18)11-13-38)42-17-22-8-5-20(16-36-22)27(39)37-15-19-4-7-21(14-25(19)32)30(33,34)35/h4-9,14,16H,10-13,15,17H2,1-3H3,(H,37,39)
InChIKeyVPLJGXUYCRZPEP-UHFFFAOYSA-N
XLogP7.45
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.10
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-chloro-6-[[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-6-[[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-chloro-6-[[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 66707015) is tert-butyl 7-chloro-6-[[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-6-[[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-6-[[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(Cl)c(SCc3ccc(C(=O)NCc4ccc(C(F)(F)F)cc4F)cn3)c2CC1.
What is the InChIKey of tert-butyl 7-chloro-6-[[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is VPLJGXUYCRZPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF4N3O3S/c1-29(2,3)41-28(40)38-12-10-18-6-9-24(31)26(23(18)11-13-38)42-17-22-8-5-20(16-36-22)27(39)37-15-19-4-7-21(14-25(19)32)30(33,34)35/h4-9,14,16H,10-13,15,17H2,1-3H3,(H,37,39).
What are the key properties of tert-butyl 7-chloro-6-[[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-chloro-6-[[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 624.10 g/mol, XLogP of 7.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-6-[[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 66707015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).