(10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,10-dimethyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one

C32H33ClF3N7O2 — CID 126537116

IUPAC(10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,10-dimethyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cccc(c2)C2C(CCCN2C)NC1=O
InChIInChI=1S/C32H33ClF3N7O2/c1-19-6-3-10-26(20-7-4-8-21(14-20)30-24(38-31(19)45)9-5-13-41(30)2)42-18-37-25(16-29(42)44)23-15-22(33)11-12-27(23)43-17-28(39-40-43)32(34,35)36/h4,7-8,11-12,14-19,24,26,30H,3,5-6,9-10,13H2,1-2H3,(H,38,45)/t19-,24?,26+,30?/m1/s1
InChIKeyNWKWRRDFQLIDIS-LBFHLTDKSA-N
MW640.11 g/mol
LogP5.82
Rot. Bonds3

About (10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,10-dimethyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one

(10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,10-dimethyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one (PubChem CID 126537116) has the molecular formula C32H33ClF3N7O2 and a molecular weight of 640.11 g/mol. Its IUPAC name is (10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,10-dimethyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one.

Molecular Properties

Compound Name(10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,10-dimethyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one
PubChem CID126537116
Molecular FormulaC32H33ClF3N7O2
Molecular Weight640.11 g/mol
Exact Mass639.23
IUPAC Name(10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,10-dimethyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cccc(c2)C2C(CCCN2C)NC1=O
InChIInChI=1S/C32H33ClF3N7O2/c1-19-6-3-10-26(20-7-4-8-21(14-20)30-24(38-31(19)45)9-5-13-41(30)2)42-18-37-25(16-29(42)44)23-15-22(33)11-12-27(23)43-17-28(39-40-43)32(34,35)36/h4,7-8,11-12,14-19,24,26,30H,3,5-6,9-10,13H2,1-2H3,(H,38,45)/t19-,24?,26+,30?/m1/s1
InChIKeyNWKWRRDFQLIDIS-LBFHLTDKSA-N
XLogP5.82
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.11
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,10-dimethyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,10-dimethyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one?
The IUPAC name of (10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,10-dimethyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one (CID 126537116) is (10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,10-dimethyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one.
What is the SMILES notation for (10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,10-dimethyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one?
The canonical SMILES for (10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,10-dimethyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)c2cccc(c2)C2C(CCCN2C)NC1=O.
What is the InChIKey of (10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,10-dimethyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one?
The InChIKey is NWKWRRDFQLIDIS-LBFHLTDKSA-N. The full InChI is InChI=1S/C32H33ClF3N7O2/c1-19-6-3-10-26(20-7-4-8-21(14-20)30-24(38-31(19)45)9-5-13-41(30)2)42-18-37-25(16-29(42)44)23-15-22(33)11-12-27(23)43-17-28(39-40-43)32(34,35)36/h4,7-8,11-12,14-19,24,26,30H,3,5-6,9-10,13H2,1-2H3,(H,38,45)/t19-,24?,26+,30?/m1/s1.
What are the key properties of (10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,10-dimethyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one?
(10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,10-dimethyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one has a molecular weight of 640.11 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,10-dimethyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one is sourced from PubChem (CID 126537116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).