N'-[10-(3-methylphenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide

C28H31F3N4O4 — CID 123342483

IUPACN'-[10-(3-methylphenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCCCC(C(N)=O)C(CCC(F)(F)F)C(=O)NC1N=C(c2cccc(C)c2)c2cccc3c2N(CCO3)C1=O
InChIInChI=1S/C28H31F3N4O4/c1-3-6-18(24(32)36)19(11-12-28(29,30)31)26(37)34-25-27(38)35-13-14-39-21-10-5-9-20(23(21)35)22(33-25)17-8-4-7-16(2)15-17/h4-5,7-10,15,18-19,25H,3,6,11-14H2,1-2H3,(H2,32,36)(H,34,37)
InChIKeyXYIZGDGPKFPKSG-UHFFFAOYSA-N
MW544.57 g/mol
LogP3.87
Rot. Bonds9

About N'-[10-(3-methylphenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide

N'-[10-(3-methylphenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 123342483) has the molecular formula C28H31F3N4O4 and a molecular weight of 544.57 g/mol. Its IUPAC name is N'-[10-(3-methylphenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound NameN'-[10-(3-methylphenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID123342483
Molecular FormulaC28H31F3N4O4
Molecular Weight544.57 g/mol
Exact Mass544.23
IUPAC NameN'-[10-(3-methylphenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCCCC(C(N)=O)C(CCC(F)(F)F)C(=O)NC1N=C(c2cccc(C)c2)c2cccc3c2N(CCO3)C1=O
InChIInChI=1S/C28H31F3N4O4/c1-3-6-18(24(32)36)19(11-12-28(29,30)31)26(37)34-25-27(38)35-13-14-39-21-10-5-9-20(23(21)35)22(33-25)17-8-4-7-16(2)15-17/h4-5,7-10,15,18-19,25H,3,6,11-14H2,1-2H3,(H2,32,36)(H,34,37)
InChIKeyXYIZGDGPKFPKSG-UHFFFAOYSA-N
XLogP3.87
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.57
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N'-[10-(3-methylphenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide with MolForge

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Related Compounds

(2R,3S)-3-acetyl-6,6,6-trifluoro-N-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-propylhexanamide
CID 118346341
(2R,3S)-3-acetyl-N-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)hexanamide
CID 118346352
2-methyl-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide
CID 123794962
2-(3-methyl-1,2-oxazol-4-yl)-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide
CID 123381663
(2R)-N-[(12S)-10-(3-chlorophenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]pentanamide
CID 118346339
(2R,3S)-2,3-bis(cyclopropylmethyl)-N'-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]butanediamide
CID 90082644
benzene;N-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-2-(3,3,3-trifluoropropyl)butanediamide
CID 144592940
(2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl]pentanamide
CID 118346355
N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
CID 140636634
N-[10-(3-methylphenyl)-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluoropropane
CID 144592968
(2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-6-methyl-1-(3-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
CID 160687779
N'-[(3S)-9-chloro-5-(3,5-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
CID 140636625

Frequently Asked Questions

What is the IUPAC name of N'-[10-(3-methylphenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of N'-[10-(3-methylphenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide (CID 123342483) is N'-[10-(3-methylphenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for N'-[10-(3-methylphenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for N'-[10-(3-methylphenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide is CCCC(C(N)=O)C(CCC(F)(F)F)C(=O)NC1N=C(c2cccc(C)c2)c2cccc3c2N(CCO3)C1=O.
What is the InChIKey of N'-[10-(3-methylphenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is XYIZGDGPKFPKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O4/c1-3-6-18(24(32)36)19(11-12-28(29,30)31)26(37)34-25-27(38)35-13-14-39-21-10-5-9-20(23(21)35)22(33-25)17-8-4-7-16(2)15-17/h4-5,7-10,15,18-19,25H,3,6,11-14H2,1-2H3,(H2,32,36)(H,34,37).
What are the key properties of N'-[10-(3-methylphenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide?
N'-[10-(3-methylphenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 544.57 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[10-(3-methylphenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 123342483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).