trans-(1S,3R)-N-(2-amino-2-oxoethyl)-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-methylcyclopropane-1-carboxamide

C23H20ClF5N6O2 — CID 171814805

IUPACtrans-(1S,3R)-N-(2-amino-2-oxoethyl)-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-methylcyclopropane-1-carboxamide
SMILESC[C@@]1(C(F)(F)F)CN(c2ccc([C@H]3C(F)(F)[C@]3(C)C(=O)NCC(N)=O)cc2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C23H20ClF5N6O2/c1-20(23(27,28)29)10-34(13-8-31-16-7-14(24)33-35(16)18(13)20)12-5-3-11(4-6-12)17-21(2,22(17,25)26)19(37)32-9-15(30)36/h3-8,17H,9-10H2,1-2H3,(H2,30,36)(H,32,37)/t17-,20-,21+/m1/s1
InChIKeyQXXXQUIDUVRIEP-UIFIKXQLSA-N
MW542.90 g/mol
LogP3.69
Rot. Bonds5

About trans-(1S,3R)-N-(2-amino-2-oxoethyl)-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-methylcyclopropane-1-carboxamide

trans-(1S,3R)-N-(2-amino-2-oxoethyl)-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-methylcyclopropane-1-carboxamide (PubChem CID 171814805) has the molecular formula C23H20ClF5N6O2 and a molecular weight of 542.90 g/mol. Its IUPAC name is trans-(1S,3R)-N-(2-amino-2-oxoethyl)-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-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-(2-amino-2-oxoethyl)-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-methylcyclopropane-1-carboxamide
PubChem CID171814805
Molecular FormulaC23H20ClF5N6O2
Molecular Weight542.90 g/mol
Exact Mass542.13
IUPAC Nametrans-(1S,3R)-N-(2-amino-2-oxoethyl)-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-methylcyclopropane-1-carboxamide
SMILESC[C@@]1(C(F)(F)F)CN(c2ccc([C@H]3C(F)(F)[C@]3(C)C(=O)NCC(N)=O)cc2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C23H20ClF5N6O2/c1-20(23(27,28)29)10-34(13-8-31-16-7-14(24)33-35(16)18(13)20)12-5-3-11(4-6-12)17-21(2,22(17,25)26)19(37)32-9-15(30)36/h3-8,17H,9-10H2,1-2H3,(H2,30,36)(H,32,37)/t17-,20-,21+/m1/s1
InChIKeyQXXXQUIDUVRIEP-UIFIKXQLSA-N
XLogP3.69
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.90
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,3R)-N-(2-amino-2-oxoethyl)-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-methylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-(2-amino-2-oxoethyl)-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-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-(2-amino-2-oxoethyl)-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-methylcyclopropane-1-carboxamide (CID 171814805) is trans-(1S,3R)-N-(2-amino-2-oxoethyl)-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-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-(2-amino-2-oxoethyl)-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-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-(2-amino-2-oxoethyl)-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-methylcyclopropane-1-carboxamide is C[C@@]1(C(F)(F)F)CN(c2ccc([C@H]3C(F)(F)[C@]3(C)C(=O)NCC(N)=O)cc2)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of trans-(1S,3R)-N-(2-amino-2-oxoethyl)-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-methylcyclopropane-1-carboxamide?
The InChIKey is QXXXQUIDUVRIEP-UIFIKXQLSA-N. The full InChI is InChI=1S/C23H20ClF5N6O2/c1-20(23(27,28)29)10-34(13-8-31-16-7-14(24)33-35(16)18(13)20)12-5-3-11(4-6-12)17-21(2,22(17,25)26)19(37)32-9-15(30)36/h3-8,17H,9-10H2,1-2H3,(H2,30,36)(H,32,37)/t17-,20-,21+/m1/s1.
What are the key properties of trans-(1S,3R)-N-(2-amino-2-oxoethyl)-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-methylcyclopropane-1-carboxamide?
trans-(1S,3R)-N-(2-amino-2-oxoethyl)-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-methylcyclopropane-1-carboxamide has a molecular weight of 542.90 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N-(2-amino-2-oxoethyl)-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-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 171814805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).