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

C31H27ClF4N4O3 — CID 90060492

IUPACN-[4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(NC(=O)C(F)(F)F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccccc2NC1=O
InChIInChI=1S/C31H27ClF4N4O3/c1-17-5-4-8-25(24-15-18(11-13-37-24)20-6-2-3-7-22(20)38-29(17)42)40-14-12-19(16-26(40)41)27-23(10-9-21(32)28(27)33)39-30(43)31(34,35)36/h2-3,6-7,9-11,13,15-17,25H,4-5,8,12,14H2,1H3,(H,38,42)(H,39,43)/t17-,25+/m1/s1
InChIKeyORFSGGJRUOCUTD-NSYGIPOTSA-N
MW615.03 g/mol
LogP7.16
Rot. Bonds3

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

N-[4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 90060492) has the molecular formula C31H27ClF4N4O3 and a molecular weight of 615.03 g/mol. Its IUPAC name is N-[4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID90060492
Molecular FormulaC31H27ClF4N4O3
Molecular Weight615.03 g/mol
Exact Mass614.17
IUPAC NameN-[4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(NC(=O)C(F)(F)F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccccc2NC1=O
InChIInChI=1S/C31H27ClF4N4O3/c1-17-5-4-8-25(24-15-18(11-13-37-24)20-6-2-3-7-22(20)38-29(17)42)40-14-12-19(16-26(40)41)27-23(10-9-21(32)28(27)33)39-30(43)31(34,35)36/h2-3,6-7,9-11,13,15-17,25H,4-5,8,12,14H2,1H3,(H,38,42)(H,39,43)/t17-,25+/m1/s1
InChIKeyORFSGGJRUOCUTD-NSYGIPOTSA-N
XLogP7.16
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.03
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide (CID 90060492) is N-[4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide is C[C@@H]1CCC[C@H](N2CCC(c3c(NC(=O)C(F)(F)F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccccc2NC1=O.
What is the InChIKey of N-[4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is ORFSGGJRUOCUTD-NSYGIPOTSA-N. The full InChI is InChI=1S/C31H27ClF4N4O3/c1-17-5-4-8-25(24-15-18(11-13-37-24)20-6-2-3-7-22(20)38-29(17)42)40-14-12-19(16-26(40)41)27-23(10-9-21(32)28(27)33)39-30(43)31(34,35)36/h2-3,6-7,9-11,13,15-17,25H,4-5,8,12,14H2,1H3,(H,38,42)(H,39,43)/t17-,25+/m1/s1.
What are the key properties of N-[4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide?
N-[4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 615.03 g/mol, XLogP of 7.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 90060492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).