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]-N-[2-(cyclopropylsulfonylamino)ethyl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide

C26H26ClF5N6O3S — CID 171814900

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]-N-[2-(cyclopropylsulfonylamino)ethyl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide
SMILESC[C@@]1(C(F)(F)F)CN(c2ccc([C@H]3C(F)(F)[C@]3(C)C(=O)NCCNS(=O)(=O)C3CC3)cc2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C26H26ClF5N6O3S/c1-23(26(30,31)32)13-37(17-12-34-19-11-18(27)36-38(19)21(17)23)15-5-3-14(4-6-15)20-24(2,25(20,28)29)22(39)33-9-10-35-42(40,41)16-7-8-16/h3-6,11-12,16,20,35H,7-10,13H2,1-2H3,(H,33,39)/t20-,23-,24+/m1/s1
InChIKeyZKTSOWAPYLBZBZ-HUVFLSCGSA-N
MW633.04 g/mol
LogP4.29
Rot. Bonds8

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]-N-[2-(cyclopropylsulfonylamino)ethyl]-2,2-difluoro-1-methylcyclopropane-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]-N-[2-(cyclopropylsulfonylamino)ethyl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide (PubChem CID 171814900) has the molecular formula C26H26ClF5N6O3S and a molecular weight of 633.04 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]-N-[2-(cyclopropylsulfonylamino)ethyl]-2,2-difluoro-1-methylcyclopropane-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]-N-[2-(cyclopropylsulfonylamino)ethyl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide
PubChem CID171814900
Molecular FormulaC26H26ClF5N6O3S
Molecular Weight633.04 g/mol
Exact Mass632.14
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]-N-[2-(cyclopropylsulfonylamino)ethyl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide
SMILESC[C@@]1(C(F)(F)F)CN(c2ccc([C@H]3C(F)(F)[C@]3(C)C(=O)NCCNS(=O)(=O)C3CC3)cc2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C26H26ClF5N6O3S/c1-23(26(30,31)32)13-37(17-12-34-19-11-18(27)36-38(19)21(17)23)15-5-3-14(4-6-15)20-24(2,25(20,28)29)22(39)33-9-10-35-42(40,41)16-7-8-16/h3-6,11-12,16,20,35H,7-10,13H2,1-2H3,(H,33,39)/t20-,23-,24+/m1/s1
InChIKeyZKTSOWAPYLBZBZ-HUVFLSCGSA-N
XLogP4.29
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.04
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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]-N-[2-(cyclopropylsulfonylamino)ethyl]-2,2-difluoro-1-methylcyclopropane-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]-N-[2-(cyclopropylsulfonylamino)ethyl]-2,2-difluoro-1-methylcyclopropane-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]-N-[2-(cyclopropylsulfonylamino)ethyl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide (CID 171814900) 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]-N-[2-(cyclopropylsulfonylamino)ethyl]-2,2-difluoro-1-methylcyclopropane-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]-N-[2-(cyclopropylsulfonylamino)ethyl]-2,2-difluoro-1-methylcyclopropane-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]-N-[2-(cyclopropylsulfonylamino)ethyl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide is C[C@@]1(C(F)(F)F)CN(c2ccc([C@H]3C(F)(F)[C@]3(C)C(=O)NCCNS(=O)(=O)C3CC3)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]-N-[2-(cyclopropylsulfonylamino)ethyl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide?
The InChIKey is ZKTSOWAPYLBZBZ-HUVFLSCGSA-N. The full InChI is InChI=1S/C26H26ClF5N6O3S/c1-23(26(30,31)32)13-37(17-12-34-19-11-18(27)36-38(19)21(17)23)15-5-3-14(4-6-15)20-24(2,25(20,28)29)22(39)33-9-10-35-42(40,41)16-7-8-16/h3-6,11-12,16,20,35H,7-10,13H2,1-2H3,(H,33,39)/t20-,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]-N-[2-(cyclopropylsulfonylamino)ethyl]-2,2-difluoro-1-methylcyclopropane-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]-N-[2-(cyclopropylsulfonylamino)ethyl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide has a molecular weight of 633.04 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 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]-N-[2-(cyclopropylsulfonylamino)ethyl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 171814900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).