trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)cyclopropane-1-carboxamide

C25H23ClF5N5O3S — CID 171814810

IUPACtrans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)cyclopropane-1-carboxamide
SMILESCC1(NC(=O)[C@]2(C)[C@@H](c3ccc(N4C[C@@](C)(C(F)(F)F)c5c4cnc4cc(Cl)nn54)cc3)C2(F)F)CS(=O)(=O)C1
InChIInChI=1S/C25H23ClF5N5O3S/c1-21(11-40(38,39)12-21)33-20(37)23(3)18(24(23,27)28)13-4-6-14(7-5-13)35-10-22(2,25(29,30)31)19-15(35)9-32-17-8-16(26)34-36(17)19/h4-9,18H,10-12H2,1-3H3,(H,33,37)/t18-,22-,23+/m1/s1
InChIKeyFFMOEJCIJRZSQU-YSZBQJHXSA-N
MW604.00 g/mol
LogP4.40
Rot. Bonds4

About trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)cyclopropane-1-carboxamide

trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)cyclopropane-1-carboxamide (PubChem CID 171814810) has the molecular formula C25H23ClF5N5O3S and a molecular weight of 604.00 g/mol. Its IUPAC name is trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)cyclopropane-1-carboxamide
PubChem CID171814810
Molecular FormulaC25H23ClF5N5O3S
Molecular Weight604.00 g/mol
Exact Mass603.11
IUPAC Nametrans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)cyclopropane-1-carboxamide
SMILESCC1(NC(=O)[C@]2(C)[C@@H](c3ccc(N4C[C@@](C)(C(F)(F)F)c5c4cnc4cc(Cl)nn54)cc3)C2(F)F)CS(=O)(=O)C1
InChIInChI=1S/C25H23ClF5N5O3S/c1-21(11-40(38,39)12-21)33-20(37)23(3)18(24(23,27)28)13-4-6-14(7-5-13)35-10-22(2,25(29,30)31)19-15(35)9-32-17-8-16(26)34-36(17)19/h4-9,18H,10-12H2,1-3H3,(H,33,37)/t18-,22-,23+/m1/s1
InChIKeyFFMOEJCIJRZSQU-YSZBQJHXSA-N
XLogP4.40
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.00
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)cyclopropane-1-carboxamide (CID 171814810) is trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)cyclopropane-1-carboxamide is CC1(NC(=O)[C@]2(C)[C@@H](c3ccc(N4C[C@@](C)(C(F)(F)F)c5c4cnc4cc(Cl)nn54)cc3)C2(F)F)CS(=O)(=O)C1.
What is the InChIKey of trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)cyclopropane-1-carboxamide?
The InChIKey is FFMOEJCIJRZSQU-YSZBQJHXSA-N. The full InChI is InChI=1S/C25H23ClF5N5O3S/c1-21(11-40(38,39)12-21)33-20(37)23(3)18(24(23,27)28)13-4-6-14(7-5-13)35-10-22(2,25(29,30)31)19-15(35)9-32-17-8-16(26)34-36(17)19/h4-9,18H,10-12H2,1-3H3,(H,33,37)/t18-,22-,23+/m1/s1.
What are the key properties of trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)cyclopropane-1-carboxamide?
trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)cyclopropane-1-carboxamide has a molecular weight of 604.00 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[4-[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]phenyl]-2,2-difluoro-1-methyl-N-(3-methyl-1,1-dioxothietan-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 171814810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).