(1S,2R,9R,10R,11S,12S,16R)-9-(4-methoxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C27H21F3N2O4S2 — CID 99723418

IUPAC(1S,2R,9R,10R,11S,12S,16R)-9-(4-methoxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESCOc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6cccc(C(F)(F)F)c6)C(=O)[C@@H]45)[C@H]23)cc1
InChIInChI=1S/C27H21F3N2O4S2/c1-36-14-7-5-11(6-8-14)17-18-15-10-16(21(18)37-23-22(17)38-26(35)31-23)20-19(15)24(33)32(25(20)34)13-4-2-3-12(9-13)27(28,29)30/h2-9,15-21H,10H2,1H3,(H,31,35)/t15-,16+,17+,18-,19+,20+,21-/m1/s1
InChIKeyNSQOUZPPLNSZLX-SRWWVFQWSA-N
MW558.60 g/mol
LogP5.14
Rot. Bonds3

About (1S,2R,9R,10R,11S,12S,16R)-9-(4-methoxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1S,2R,9R,10R,11S,12S,16R)-9-(4-methoxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 99723418) has the molecular formula C27H21F3N2O4S2 and a molecular weight of 558.60 g/mol. Its IUPAC name is (1S,2R,9R,10R,11S,12S,16R)-9-(4-methoxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

Compound Name(1S,2R,9R,10R,11S,12S,16R)-9-(4-methoxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
PubChem CID99723418
Molecular FormulaC27H21F3N2O4S2
Molecular Weight558.60 g/mol
Exact Mass558.09
IUPAC Name(1S,2R,9R,10R,11S,12S,16R)-9-(4-methoxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESCOc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6cccc(C(F)(F)F)c6)C(=O)[C@@H]45)[C@H]23)cc1
InChIInChI=1S/C27H21F3N2O4S2/c1-36-14-7-5-11(6-8-14)17-18-15-10-16(21(18)37-23-22(17)38-26(35)31-23)20-19(15)24(33)32(25(20)34)13-4-2-3-12(9-13)27(28,29)30/h2-9,15-21H,10H2,1H3,(H,31,35)/t15-,16+,17+,18-,19+,20+,21-/m1/s1
InChIKeyNSQOUZPPLNSZLX-SRWWVFQWSA-N
XLogP5.14
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,2R,9R,10R,11S,12S,16R)-9-(4-methoxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione with MolForge

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Related Compounds

(1R,2S,9R,10R,11R,12R,16S)-9-(4-methoxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98143882
(1S,2R,9R,10R,11S,12S,16S)-9-(4-methylphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124769151
(1S,2R,9R,10S,11S,12S,16R)-9-(4-fluorophenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98148511
(1R,2S,9S,10R,11S,12S,16S)-9-(4-bromophenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124769182
(1R,2S,9R,10R,11S,12S,16S)-9-phenyl-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124784584
(1R,2S,9R,10R,11R,12R,16S)-9-(4-hydroxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98308463
N-(4-methoxyphenyl)-2-[4-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 43851021
(1S,2R,9R,10R,11S,12S,16S)-9-(4-methoxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124711793
(1R,11S)-9-(4-hydroxy-3-methoxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 139209410
(1R,2R,9R,10S,11S,12S,16R)-9-(4-tert-butylphenyl)-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19250826
(1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 129427848
ethyl 2-[4-[(9S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetate
CID 78581602

Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R,10R,11S,12S,16R)-9-(4-methoxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The IUPAC name of (1S,2R,9R,10R,11S,12S,16R)-9-(4-methoxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 99723418) is (1S,2R,9R,10R,11S,12S,16R)-9-(4-methoxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.
What is the SMILES notation for (1S,2R,9R,10R,11S,12S,16R)-9-(4-methoxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The canonical SMILES for (1S,2R,9R,10R,11S,12S,16R)-9-(4-methoxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6cccc(C(F)(F)F)c6)C(=O)[C@@H]45)[C@H]23)cc1.
What is the InChIKey of (1S,2R,9R,10R,11S,12S,16R)-9-(4-methoxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The InChIKey is NSQOUZPPLNSZLX-SRWWVFQWSA-N. The full InChI is InChI=1S/C27H21F3N2O4S2/c1-36-14-7-5-11(6-8-14)17-18-15-10-16(21(18)37-23-22(17)38-26(35)31-23)20-19(15)24(33)32(25(20)34)13-4-2-3-12(9-13)27(28,29)30/h2-9,15-21H,10H2,1H3,(H,31,35)/t15-,16+,17+,18-,19+,20+,21-/m1/s1.
What are the key properties of (1S,2R,9R,10R,11S,12S,16R)-9-(4-methoxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
(1S,2R,9R,10R,11S,12S,16R)-9-(4-methoxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 558.60 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9R,10R,11S,12S,16R)-9-(4-methoxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 99723418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).