N-[4-chloro-3-fluoro-2-[1-[(10R,15S)-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-15-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide

C32H29ClF4N4O3 — CID 126606851

IUPACN-[4-chloro-3-fluoro-2-[1-[(10R,15S)-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-15-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide
SMILESC[C@@H]1CCCC[C@H](N2CCC(c3c(NC(=O)C(F)(F)F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccccc2NC1=O
InChIInChI=1S/C32H29ClF4N4O3/c1-18-6-2-5-9-26(25-16-19(12-14-38-25)21-7-3-4-8-23(21)39-30(18)43)41-15-13-20(17-27(41)42)28-24(11-10-22(33)29(28)34)40-31(44)32(35,36)37/h3-4,7-8,10-12,14,16-18,26H,2,5-6,9,13,15H2,1H3,(H,39,43)(H,40,44)/t18-,26+/m1/s1
InChIKeyXNDNHBRBMZBXMQ-DWXRJYCRSA-N
MW629.05 g/mol
LogP7.55
Rot. Bonds3

About N-[4-chloro-3-fluoro-2-[1-[(10R,15S)-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-15-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide

N-[4-chloro-3-fluoro-2-[1-[(10R,15S)-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-15-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 126606851) has the molecular formula C32H29ClF4N4O3 and a molecular weight of 629.05 g/mol. Its IUPAC name is N-[4-chloro-3-fluoro-2-[1-[(10R,15S)-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-15-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-chloro-3-fluoro-2-[1-[(10R,15S)-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-15-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID126606851
Molecular FormulaC32H29ClF4N4O3
Molecular Weight629.05 g/mol
Exact Mass628.19
IUPAC NameN-[4-chloro-3-fluoro-2-[1-[(10R,15S)-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-15-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide
SMILESC[C@@H]1CCCC[C@H](N2CCC(c3c(NC(=O)C(F)(F)F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccccc2NC1=O
InChIInChI=1S/C32H29ClF4N4O3/c1-18-6-2-5-9-26(25-16-19(12-14-38-25)21-7-3-4-8-23(21)39-30(18)43)41-15-13-20(17-27(41)42)28-24(11-10-22(33)29(28)34)40-31(44)32(35,36)37/h3-4,7-8,10-12,14,16-18,26H,2,5-6,9,13,15H2,1H3,(H,39,43)(H,40,44)/t18-,26+/m1/s1
InChIKeyXNDNHBRBMZBXMQ-DWXRJYCRSA-N
XLogP7.55
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.05
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-chloro-3-fluoro-2-[1-[(10R,15S)-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-15-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,15S)-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-15-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,15S)-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-15-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide (CID 126606851) is N-[4-chloro-3-fluoro-2-[1-[(10R,15S)-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-15-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,15S)-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-15-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,15S)-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-15-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide is C[C@@H]1CCCC[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,15S)-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-15-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is XNDNHBRBMZBXMQ-DWXRJYCRSA-N. The full InChI is InChI=1S/C32H29ClF4N4O3/c1-18-6-2-5-9-26(25-16-19(12-14-38-25)21-7-3-4-8-23(21)39-30(18)43)41-15-13-20(17-27(41)42)28-24(11-10-22(33)29(28)34)40-31(44)32(35,36)37/h3-4,7-8,10-12,14,16-18,26H,2,5-6,9,13,15H2,1H3,(H,39,43)(H,40,44)/t18-,26+/m1/s1.
What are the key properties of N-[4-chloro-3-fluoro-2-[1-[(10R,15S)-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-15-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide?
N-[4-chloro-3-fluoro-2-[1-[(10R,15S)-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-15-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 629.05 g/mol, XLogP of 7.55, 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,15S)-10-methyl-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-15-yl]-6-oxo-2,3-dihydropyridin-4-yl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 126606851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).