(1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-[2-oxo-2-[[1-(trifluoromethyl)cyclobutyl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide

C25H27F4N5O6S — CID 155315495

IUPAC(1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-[2-oxo-2-[[1-(trifluoromethyl)cyclobutyl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
SMILESCc1cc(NC(=O)c2c3c(cn2C)S(=O)(=O)N[C@H]2CN(C(=O)C(=O)NC4(C(F)(F)F)CCC4)C[C@H]2CO3)ccc1F
InChIInChI=1S/C25H27F4N5O6S/c1-13-8-15(4-5-16(13)26)30-21(35)19-20-18(11-33(19)2)41(38,39)32-17-10-34(9-14(17)12-40-20)23(37)22(36)31-24(6-3-7-24)25(27,28)29/h4-5,8,11,14,17,32H,3,6-7,9-10,12H2,1-2H3,(H,30,35)(H,31,36)/t14-,17-/m0/s1
InChIKeyKOECAJXKNLYUAB-YOEHRIQHSA-N
MW601.58 g/mol
LogP1.82
Rot. Bonds3

About (1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-[2-oxo-2-[[1-(trifluoromethyl)cyclobutyl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide

(1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-[2-oxo-2-[[1-(trifluoromethyl)cyclobutyl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide (PubChem CID 155315495) has the molecular formula C25H27F4N5O6S and a molecular weight of 601.58 g/mol. Its IUPAC name is (1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-[2-oxo-2-[[1-(trifluoromethyl)cyclobutyl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide.

Molecular Properties

Compound Name(1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-[2-oxo-2-[[1-(trifluoromethyl)cyclobutyl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
PubChem CID155315495
Molecular FormulaC25H27F4N5O6S
Molecular Weight601.58 g/mol
Exact Mass601.16
IUPAC Name(1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-[2-oxo-2-[[1-(trifluoromethyl)cyclobutyl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
SMILESCc1cc(NC(=O)c2c3c(cn2C)S(=O)(=O)N[C@H]2CN(C(=O)C(=O)NC4(C(F)(F)F)CCC4)C[C@H]2CO3)ccc1F
InChIInChI=1S/C25H27F4N5O6S/c1-13-8-15(4-5-16(13)26)30-21(35)19-20-18(11-33(19)2)41(38,39)32-17-10-34(9-14(17)12-40-20)23(37)22(36)31-24(6-3-7-24)25(27,28)29/h4-5,8,11,14,17,32H,3,6-7,9-10,12H2,1-2H3,(H,30,35)(H,31,36)/t14-,17-/m0/s1
InChIKeyKOECAJXKNLYUAB-YOEHRIQHSA-N
XLogP1.82
TPSA138.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.58
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-[2-oxo-2-[[1-(trifluoromethyl)cyclobutyl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide with MolForge

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Related Compounds

(1S,11S)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155315580
(1R,11R)-13-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155315504
(1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155315553
7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylic acid
CID 146336979
N-(4-fluoro-3-methylphenyl)-6-methyl-13-(3-methyloxetane-3-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146346532
N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-14-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide
CID 155319224
N-(3,4-difluorophenyl)-6-methyl-3,3-dioxo-13-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155330395
(1R,11R)-14-[2-(cyclopropylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,14-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide
CID 155319382
N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-(oxolane-2-carbonyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146363271
(1S,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 164731074
(11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146363288
N-(3,4-dimethylphenyl)-6-methyl-13-[2-(2-methylbutan-2-ylamino)-2-oxoacetyl]-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155724902

Frequently Asked Questions

What is the IUPAC name of (1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-[2-oxo-2-[[1-(trifluoromethyl)cyclobutyl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?
The IUPAC name of (1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-[2-oxo-2-[[1-(trifluoromethyl)cyclobutyl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide (CID 155315495) is (1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-[2-oxo-2-[[1-(trifluoromethyl)cyclobutyl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide.
What is the SMILES notation for (1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-[2-oxo-2-[[1-(trifluoromethyl)cyclobutyl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?
The canonical SMILES for (1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-[2-oxo-2-[[1-(trifluoromethyl)cyclobutyl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide is Cc1cc(NC(=O)c2c3c(cn2C)S(=O)(=O)N[C@H]2CN(C(=O)C(=O)NC4(C(F)(F)F)CCC4)C[C@H]2CO3)ccc1F.
What is the InChIKey of (1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-[2-oxo-2-[[1-(trifluoromethyl)cyclobutyl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?
The InChIKey is KOECAJXKNLYUAB-YOEHRIQHSA-N. The full InChI is InChI=1S/C25H27F4N5O6S/c1-13-8-15(4-5-16(13)26)30-21(35)19-20-18(11-33(19)2)41(38,39)32-17-10-34(9-14(17)12-40-20)23(37)22(36)31-24(6-3-7-24)25(27,28)29/h4-5,8,11,14,17,32H,3,6-7,9-10,12H2,1-2H3,(H,30,35)(H,31,36)/t14-,17-/m0/s1.
What are the key properties of (1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-[2-oxo-2-[[1-(trifluoromethyl)cyclobutyl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?
(1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-[2-oxo-2-[[1-(trifluoromethyl)cyclobutyl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide has a molecular weight of 601.58 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-[2-oxo-2-[[1-(trifluoromethyl)cyclobutyl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 155315495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).