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-[(5-oxopyrrolidin-3-yl)methyl]cyclopropane-1-carboxamide

C26H24ClF5N6O2 — CID 171814978

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-[(5-oxopyrrolidin-3-yl)methyl]cyclopropane-1-carboxamide
SMILESC[C@@]1(C(F)(F)F)CN(c2ccc([C@H]3C(F)(F)[C@]3(C)C(=O)NCC3CNC(=O)C3)cc2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C26H24ClF5N6O2/c1-23(26(30,31)32)12-37(16-11-33-18-8-17(27)36-38(18)21(16)23)15-5-3-14(4-6-15)20-24(2,25(20,28)29)22(40)35-10-13-7-19(39)34-9-13/h3-6,8,11,13,20H,7,9-10,12H2,1-2H3,(H,34,39)(H,35,40)/t13?,20-,23-,24+/m1/s1
InChIKeyLGLOCGGRODEZNZ-IZDZDFDMSA-N
MW582.96 g/mol
LogP4.35
Rot. Bonds5

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-[(5-oxopyrrolidin-3-yl)methyl]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-[(5-oxopyrrolidin-3-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 171814978) has the molecular formula C26H24ClF5N6O2 and a molecular weight of 582.96 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-[(5-oxopyrrolidin-3-yl)methyl]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-[(5-oxopyrrolidin-3-yl)methyl]cyclopropane-1-carboxamide
PubChem CID171814978
Molecular FormulaC26H24ClF5N6O2
Molecular Weight582.96 g/mol
Exact Mass582.16
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-[(5-oxopyrrolidin-3-yl)methyl]cyclopropane-1-carboxamide
SMILESC[C@@]1(C(F)(F)F)CN(c2ccc([C@H]3C(F)(F)[C@]3(C)C(=O)NCC3CNC(=O)C3)cc2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C26H24ClF5N6O2/c1-23(26(30,31)32)12-37(16-11-33-18-8-17(27)36-38(18)21(16)23)15-5-3-14(4-6-15)20-24(2,25(20,28)29)22(40)35-10-13-7-19(39)34-9-13/h3-6,8,11,13,20H,7,9-10,12H2,1-2H3,(H,34,39)(H,35,40)/t13?,20-,23-,24+/m1/s1
InChIKeyLGLOCGGRODEZNZ-IZDZDFDMSA-N
XLogP4.35
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.96
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(5-oxopyrrolidin-3-yl)methyl]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-[(5-oxopyrrolidin-3-yl)methyl]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-[(5-oxopyrrolidin-3-yl)methyl]cyclopropane-1-carboxamide (CID 171814978) 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-[(5-oxopyrrolidin-3-yl)methyl]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-[(5-oxopyrrolidin-3-yl)methyl]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-[(5-oxopyrrolidin-3-yl)methyl]cyclopropane-1-carboxamide is C[C@@]1(C(F)(F)F)CN(c2ccc([C@H]3C(F)(F)[C@]3(C)C(=O)NCC3CNC(=O)C3)cc2)c2cnc3cc(Cl)nn3c21.
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-[(5-oxopyrrolidin-3-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is LGLOCGGRODEZNZ-IZDZDFDMSA-N. The full InChI is InChI=1S/C26H24ClF5N6O2/c1-23(26(30,31)32)12-37(16-11-33-18-8-17(27)36-38(18)21(16)23)15-5-3-14(4-6-15)20-24(2,25(20,28)29)22(40)35-10-13-7-19(39)34-9-13/h3-6,8,11,13,20H,7,9-10,12H2,1-2H3,(H,34,39)(H,35,40)/t13?,20-,23-,24+/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-[(5-oxopyrrolidin-3-yl)methyl]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-[(5-oxopyrrolidin-3-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 582.96 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(5-oxopyrrolidin-3-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 171814978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).