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-(1,1-dioxothiolan-2-yl)ethyl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide

C27H27ClF5N5O3S — CID 171814823

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-(1,1-dioxothiolan-2-yl)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-(1,1-dioxothiolan-2-yl)ethyl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide (PubChem CID 171814823) has the molecular formula C27H27ClF5N5O3S and a molecular weight of 632.06 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-(1,1-dioxothiolan-2-yl)ethyl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 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-(1,1-dioxothiolan-2-yl)ethyl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide
• PubChem CID: 171814823
• Molecular Formula: C27H27ClF5N5O3S
• Molecular Weight: 632.06 g/mol
• Exact Mass: 631.14
• IUPAC Name: 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-(1,1-dioxothiolan-2-yl)ethyl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide
• SMILES: C[C@@]1(C(F)(F)F)CN(c2ccc([C@H]3C(F)(F)[C@]3(C)C(=O)NCCC3CCCS3(=O)=O)cc2)c2cnc3cc(Cl)nn3c21
• InChI: InChI=1S/C27H27ClF5N5O3S/c1-24(27(31,32)33)14-37(18-13-35-20-12-19(28)36-38(20)22(18)24)16-7-5-15(6-8-16)21-25(2,26(21,29)30)23(39)34-10-9-17-4-3-11-42(17,40)41/h5-8,12-13,17,21H,3-4,9-11,14H2,1-2H3,(H,34,39)/t17?,21-,24-,25+/m1/s1
• InChIKey: HDGBGVMGOWTRTB-QYUDIOMXSA-N
• XLogP: 5.18
• TPSA: 96.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.06
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(1,1-dioxothiolan-2-yl)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-(1,1-dioxothiolan-2-yl)ethyl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide (CID 171814823) 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-(1,1-dioxothiolan-2-yl)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-(1,1-dioxothiolan-2-yl)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-(1,1-dioxothiolan-2-yl)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)NCCC3CCCS3(=O)=O)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-(1,1-dioxothiolan-2-yl)ethyl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide?

The InChIKey is HDGBGVMGOWTRTB-QYUDIOMXSA-N. The full InChI is InChI=1S/C27H27ClF5N5O3S/c1-24(27(31,32)33)14-37(18-13-35-20-12-19(28)36-38(20)22(18)24)16-7-5-15(6-8-16)21-25(2,26(21,29)30)23(39)34-10-9-17-4-3-11-42(17,40)41/h5-8,12-13,17,21H,3-4,9-11,14H2,1-2H3,(H,34,39)/t17?,21-,24-,25+/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-(1,1-dioxothiolan-2-yl)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-(1,1-dioxothiolan-2-yl)ethyl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide has a molecular weight of 632.06 g/mol, XLogP of 5.18, 6 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]-N-[2-(1,1-dioxothiolan-2-yl)ethyl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 171814823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).