2-[(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethyl-methylcarbamic acid

C32H33ClF3N7O4 — CID 146479195

About 2-[(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethyl-methylcarbamic acid

2-[(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethyl-methylcarbamic acid (PubChem CID 146479195) has the molecular formula C32H33ClF3N7O4 and a molecular weight of 672.11 g/mol. Its IUPAC name is 2-[(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethyl-methylcarbamic acid.

Molecular Properties

• Compound Name: 2-[(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethyl-methylcarbamic acid
• PubChem CID: 146479195
• Molecular Formula: C32H33ClF3N7O4
• Molecular Weight: 672.11 g/mol
• Exact Mass: 671.22
• IUPAC Name: 2-[(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethyl-methylcarbamic acid
• SMILES: C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cccc(c2)C[C@H](CCN(C)C(=O)O)NC1=O
• InChI: InChI=1S/C32H33ClF3N7O4/c1-19-5-3-8-26(21-7-4-6-20(13-21)14-23(38-30(19)45)11-12-41(2)31(46)47)42-18-37-25(16-29(42)44)24-15-22(33)9-10-27(24)43-17-28(39-40-43)32(34,35)36/h4,6-7,9-10,13,15-19,23,26H,3,5,8,11-12,14H2,1-2H3,(H,38,45)(H,46,47)/t19-,23+,26+/m1/s1
• InChIKey: RCRADNWPEMTPRE-BLFHIAQRSA-N
• XLogP: 5.60
• TPSA: 135.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.11
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethyl-methylcarbamic acid?

The IUPAC name of 2-[(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethyl-methylcarbamic acid (CID 146479195) is 2-[(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethyl-methylcarbamic acid.

What is the SMILES notation for 2-[(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethyl-methylcarbamic acid?

The canonical SMILES for 2-[(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethyl-methylcarbamic acid is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cccc(c2)C[C@H](CCN(C)C(=O)O)NC1=O.

What is the InChIKey of 2-[(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethyl-methylcarbamic acid?

The InChIKey is RCRADNWPEMTPRE-BLFHIAQRSA-N. The full InChI is InChI=1S/C32H33ClF3N7O4/c1-19-5-3-8-26(21-7-4-6-20(13-21)14-23(38-30(19)45)11-12-41(2)31(46)47)42-18-37-25(16-29(42)44)24-15-22(33)9-10-27(24)43-17-28(39-40-43)32(34,35)36/h4,6-7,9-10,13,15-19,23,26H,3,5,8,11-12,14H2,1-2H3,(H,38,45)(H,46,47)/t19-,23+,26+/m1/s1.

What are the key properties of 2-[(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethyl-methylcarbamic acid?

2-[(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethyl-methylcarbamic acid has a molecular weight of 672.11 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethyl-methylcarbamic acid is sourced from PubChem (CID 146479195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).