methyl N-[(10R,14S)-14-[4-[5-chloro-2-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C32H30ClF3N4O4 — CID 90060451

IUPACmethyl N-[(10R,14S)-14-[4-[5-chloro-2-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3cc(Cl)ccc3C(F)(F)F)=CC1=O)c1cc-2ccn1
InChIInChI=1S/C32H30ClF3N4O4/c1-18-4-3-5-28(40-13-11-20(15-29(40)41)24-16-21(33)6-9-25(24)32(34,35)36)27-14-19(10-12-37-27)23-8-7-22(38-31(43)44-2)17-26(23)39-30(18)42/h6-10,12,14-18,28H,3-5,11,13H2,1-2H3,(H,38,43)(H,39,42)/t18-,28+/m1/s1
InChIKeyYGFGZLKRXRBORE-WRHNGFHOSA-N
MW627.06 g/mol
LogP7.71
Rot. Bonds3

About methyl N-[(10R,14S)-14-[4-[5-chloro-2-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

methyl N-[(10R,14S)-14-[4-[5-chloro-2-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (PubChem CID 90060451) has the molecular formula C32H30ClF3N4O4 and a molecular weight of 627.06 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[4-[5-chloro-2-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(10R,14S)-14-[4-[5-chloro-2-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
PubChem CID90060451
Molecular FormulaC32H30ClF3N4O4
Molecular Weight627.06 g/mol
Exact Mass626.19
IUPAC Namemethyl N-[(10R,14S)-14-[4-[5-chloro-2-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3cc(Cl)ccc3C(F)(F)F)=CC1=O)c1cc-2ccn1
InChIInChI=1S/C32H30ClF3N4O4/c1-18-4-3-5-28(40-13-11-20(15-29(40)41)24-16-21(33)6-9-25(24)32(34,35)36)27-14-19(10-12-37-27)23-8-7-22(38-31(43)44-2)17-26(23)39-30(18)42/h6-10,12,14-18,28H,3-5,11,13H2,1-2H3,(H,38,43)(H,39,42)/t18-,28+/m1/s1
InChIKeyYGFGZLKRXRBORE-WRHNGFHOSA-N
XLogP7.71
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.06
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[(10R,14S)-14-[4-[5-chloro-2-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(10R,14S)-14-[4-[5-chloro-2-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(10R,14S)-14-[4-[5-chloro-2-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 90060451) is methyl N-[(10R,14S)-14-[4-[5-chloro-2-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(10R,14S)-14-[4-[5-chloro-2-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(10R,14S)-14-[4-[5-chloro-2-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3cc(Cl)ccc3C(F)(F)F)=CC1=O)c1cc-2ccn1.
What is the InChIKey of methyl N-[(10R,14S)-14-[4-[5-chloro-2-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The InChIKey is YGFGZLKRXRBORE-WRHNGFHOSA-N. The full InChI is InChI=1S/C32H30ClF3N4O4/c1-18-4-3-5-28(40-13-11-20(15-29(40)41)24-16-21(33)6-9-25(24)32(34,35)36)27-14-19(10-12-37-27)23-8-7-22(38-31(43)44-2)17-26(23)39-30(18)42/h6-10,12,14-18,28H,3-5,11,13H2,1-2H3,(H,38,43)(H,39,42)/t18-,28+/m1/s1.
What are the key properties of methyl N-[(10R,14S)-14-[4-[5-chloro-2-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
methyl N-[(10R,14S)-14-[4-[5-chloro-2-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate has a molecular weight of 627.06 g/mol, XLogP of 7.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(10R,14S)-14-[4-[5-chloro-2-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is sourced from PubChem (CID 90060451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).