1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-(3,3-dimethyl-4-phenylmethoxybut-1-ynyl)-2-fluorophenyl]cyclopropane-1-carboxamide

C36H37F3N2O6 — CID 156821704

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-(3,3-dimethyl-4-phenylmethoxybut-1-ynyl)-2-fluorophenyl]cyclopropane-1-carboxamide
SMILESCC(C)(C#Cc1cc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)c(F)cc1NC[C@@H]1COC(C)(C)O1)COCc1ccccc1
InChIInChI=1S/C36H37F3N2O6/c1-33(2,22-43-20-23-8-6-5-7-9-23)13-12-24-16-29(27(37)18-28(24)40-19-26-21-44-34(3,4)45-26)41-32(42)35(14-15-35)25-10-11-30-31(17-25)47-36(38,39)46-30/h5-11,16-18,26,40H,14-15,19-22H2,1-4H3,(H,41,42)/t26-/m1/s1
InChIKeyGGDWEILKFZNMEC-AREMUKBSSA-N
MW650.69 g/mol
LogP6.98
Rot. Bonds10

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-(3,3-dimethyl-4-phenylmethoxybut-1-ynyl)-2-fluorophenyl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-(3,3-dimethyl-4-phenylmethoxybut-1-ynyl)-2-fluorophenyl]cyclopropane-1-carboxamide (PubChem CID 156821704) has the molecular formula C36H37F3N2O6 and a molecular weight of 650.69 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-(3,3-dimethyl-4-phenylmethoxybut-1-ynyl)-2-fluorophenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-(3,3-dimethyl-4-phenylmethoxybut-1-ynyl)-2-fluorophenyl]cyclopropane-1-carboxamide
PubChem CID156821704
Molecular FormulaC36H37F3N2O6
Molecular Weight650.69 g/mol
Exact Mass650.26
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-(3,3-dimethyl-4-phenylmethoxybut-1-ynyl)-2-fluorophenyl]cyclopropane-1-carboxamide
SMILESCC(C)(C#Cc1cc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)c(F)cc1NC[C@@H]1COC(C)(C)O1)COCc1ccccc1
InChIInChI=1S/C36H37F3N2O6/c1-33(2,22-43-20-23-8-6-5-7-9-23)13-12-24-16-29(27(37)18-28(24)40-19-26-21-44-34(3,4)45-26)41-32(42)35(14-15-35)25-10-11-30-31(17-25)47-36(38,39)46-30/h5-11,16-18,26,40H,14-15,19-22H2,1-4H3,(H,41,42)/t26-/m1/s1
InChIKeyGGDWEILKFZNMEC-AREMUKBSSA-N
XLogP6.98
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.69
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-(3,3-dimethyl-4-phenylmethoxybut-1-ynyl)-2-fluorophenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-(3,3-dimethyl-4-phenylmethoxybut-1-ynyl)-2-fluorophenyl]cyclopropane-1-carboxamide (CID 156821704) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-(3,3-dimethyl-4-phenylmethoxybut-1-ynyl)-2-fluorophenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-(3,3-dimethyl-4-phenylmethoxybut-1-ynyl)-2-fluorophenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-(3,3-dimethyl-4-phenylmethoxybut-1-ynyl)-2-fluorophenyl]cyclopropane-1-carboxamide is CC(C)(C#Cc1cc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)c(F)cc1NC[C@@H]1COC(C)(C)O1)COCc1ccccc1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-(3,3-dimethyl-4-phenylmethoxybut-1-ynyl)-2-fluorophenyl]cyclopropane-1-carboxamide?
The InChIKey is GGDWEILKFZNMEC-AREMUKBSSA-N. The full InChI is InChI=1S/C36H37F3N2O6/c1-33(2,22-43-20-23-8-6-5-7-9-23)13-12-24-16-29(27(37)18-28(24)40-19-26-21-44-34(3,4)45-26)41-32(42)35(14-15-35)25-10-11-30-31(17-25)47-36(38,39)46-30/h5-11,16-18,26,40H,14-15,19-22H2,1-4H3,(H,41,42)/t26-/m1/s1.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-(3,3-dimethyl-4-phenylmethoxybut-1-ynyl)-2-fluorophenyl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-(3,3-dimethyl-4-phenylmethoxybut-1-ynyl)-2-fluorophenyl]cyclopropane-1-carboxamide has a molecular weight of 650.69 g/mol, XLogP of 6.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-(3,3-dimethyl-4-phenylmethoxybut-1-ynyl)-2-fluorophenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 156821704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).