[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2,3-difluoro-4-methoxybenzoyl)-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane

C31H35ClF7N7O4 — CID 142559045

IUPAC[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2,3-difluoro-4-methoxybenzoyl)-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane
SMILESC/N=C(\N)N(C(=O)c1ccc(OC)c(F)c1F)C(COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.CC(C)(C)C
InChIInChI=1S/C26H23ClF7N7O4.C5H12/c1-36-23(35)40(22(42)13-4-6-17(44-2)19(29)18(13)28)16(10-45-24(43)39-25(7-8-25)26(32,33)34)12-3-5-14(27)15(9-12)41-21(20(30)31)37-11-38-41;1-5(2,3)4/h3-6,9,11,16,20H,7-8,10H2,1-2H3,(H2,35,36)(H,39,43);1-4H3
InChIKeyHFGHTLBRHNWUCE-UHFFFAOYSA-N
MW738.11 g/mol
LogP7.15
Rot. Bonds9

About [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2,3-difluoro-4-methoxybenzoyl)-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane

[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2,3-difluoro-4-methoxybenzoyl)-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane (PubChem CID 142559045) has the molecular formula C31H35ClF7N7O4 and a molecular weight of 738.11 g/mol. Its IUPAC name is [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2,3-difluoro-4-methoxybenzoyl)-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane.

Molecular Properties

Compound Name[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2,3-difluoro-4-methoxybenzoyl)-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane
PubChem CID142559045
Molecular FormulaC31H35ClF7N7O4
Molecular Weight738.11 g/mol
Exact Mass737.23
IUPAC Name[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2,3-difluoro-4-methoxybenzoyl)-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane
SMILESC/N=C(\N)N(C(=O)c1ccc(OC)c(F)c1F)C(COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.CC(C)(C)C
InChIInChI=1S/C26H23ClF7N7O4.C5H12/c1-36-23(35)40(22(42)13-4-6-17(44-2)19(29)18(13)28)16(10-45-24(43)39-25(7-8-25)26(32,33)34)12-3-5-14(27)15(9-12)41-21(20(30)31)37-11-38-41;1-5(2,3)4/h3-6,9,11,16,20H,7-8,10H2,1-2H3,(H2,35,36)(H,39,43);1-4H3
InChIKeyHFGHTLBRHNWUCE-UHFFFAOYSA-N
XLogP7.15
TPSA136.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.11
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2,3-difluoro-4-methoxybenzoyl)-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane?
The IUPAC name of [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2,3-difluoro-4-methoxybenzoyl)-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane (CID 142559045) is [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2,3-difluoro-4-methoxybenzoyl)-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane.
What is the SMILES notation for [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2,3-difluoro-4-methoxybenzoyl)-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane?
The canonical SMILES for [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2,3-difluoro-4-methoxybenzoyl)-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane is C/N=C(\N)N(C(=O)c1ccc(OC)c(F)c1F)C(COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.CC(C)(C)C.
What is the InChIKey of [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2,3-difluoro-4-methoxybenzoyl)-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane?
The InChIKey is HFGHTLBRHNWUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF7N7O4.C5H12/c1-36-23(35)40(22(42)13-4-6-17(44-2)19(29)18(13)28)16(10-45-24(43)39-25(7-8-25)26(32,33)34)12-3-5-14(27)15(9-12)41-21(20(30)31)37-11-38-41;1-5(2,3)4/h3-6,9,11,16,20H,7-8,10H2,1-2H3,(H2,35,36)(H,39,43);1-4H3.
What are the key properties of [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2,3-difluoro-4-methoxybenzoyl)-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane?
[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2,3-difluoro-4-methoxybenzoyl)-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane has a molecular weight of 738.11 g/mol, XLogP of 7.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2,3-difluoro-4-methoxybenzoyl)-(N'-methylcarbamimidoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane is sourced from PubChem (CID 142559045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).