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]ethylcarbamic acid

C31H31ClF3N7O4 — CID 126506656

IUPAC2-[(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]ethylcarbamic acid
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cccc(c2)C[C@H](CCNC(=O)O)NC1=O
InChIInChI=1S/C31H31ClF3N7O4/c1-18-4-2-7-25(20-6-3-5-19(12-20)13-22(38-29(18)44)10-11-36-30(45)46)41-17-37-24(15-28(41)43)23-14-21(32)8-9-26(23)42-16-27(39-40-42)31(33,34)35/h3,5-6,8-9,12,14-18,22,25,36H,2,4,7,10-11,13H2,1H3,(H,38,44)(H,45,46)/t18-,22+,25+/m1/s1
InChIKeyYTYVRAHQDYNJGT-MOADCYBESA-N
MW658.08 g/mol
LogP5.26
Rot. Bonds6

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]ethylcarbamic 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]ethylcarbamic acid (PubChem CID 126506656) has the molecular formula C31H31ClF3N7O4 and a molecular weight of 658.08 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]ethylcarbamic acid.

Molecular Properties

Compound Name2-[(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]ethylcarbamic acid
PubChem CID126506656
Molecular FormulaC31H31ClF3N7O4
Molecular Weight658.08 g/mol
Exact Mass657.21
IUPAC Name2-[(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]ethylcarbamic acid
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cccc(c2)C[C@H](CCNC(=O)O)NC1=O
InChIInChI=1S/C31H31ClF3N7O4/c1-18-4-2-7-25(20-6-3-5-19(12-20)13-22(38-29(18)44)10-11-36-30(45)46)41-17-37-24(15-28(41)43)23-14-21(32)8-9-26(23)42-16-27(39-40-42)31(33,34)35/h3,5-6,8-9,12,14-18,22,25,36H,2,4,7,10-11,13H2,1H3,(H,38,44)(H,45,46)/t18-,22+,25+/m1/s1
InChIKeyYTYVRAHQDYNJGT-MOADCYBESA-N
XLogP5.26
TPSA144.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.08
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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]ethylcarbamic acid with MolForge

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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]ethylcarbamic 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]ethylcarbamic acid (CID 126506656) 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]ethylcarbamic 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]ethylcarbamic 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]ethylcarbamic 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](CCNC(=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]ethylcarbamic acid?
The InChIKey is YTYVRAHQDYNJGT-MOADCYBESA-N. The full InChI is InChI=1S/C31H31ClF3N7O4/c1-18-4-2-7-25(20-6-3-5-19(12-20)13-22(38-29(18)44)10-11-36-30(45)46)41-17-37-24(15-28(41)43)23-14-21(32)8-9-26(23)42-16-27(39-40-42)31(33,34)35/h3,5-6,8-9,12,14-18,22,25,36H,2,4,7,10-11,13H2,1H3,(H,38,44)(H,45,46)/t18-,22+,25+/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]ethylcarbamic 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]ethylcarbamic acid has a molecular weight of 658.08 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 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]ethylcarbamic acid is sourced from PubChem (CID 126506656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).