(1S,2R,13R,14S,18S)-2,18-dimethyl-7-[4-(trifluoromethoxy)anilino]-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one

C27H29F3N2O2S — CID 156598062

IUPAC(1S,2R,13R,14S,18S)-2,18-dimethyl-7-[4-(trifluoromethoxy)anilino]-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
SMILESC[C@]12CCc3sc(Nc4ccc(OC(F)(F)F)cc4)nc3C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C27H29F3N2O2S/c1-25-14-12-21-23(32-24(35-21)31-15-3-5-16(6-4-15)34-27(28,29)30)20(25)8-7-17-18-9-10-22(33)26(18,2)13-11-19(17)25/h3-6,8,17-19H,7,9-14H2,1-2H3,(H,31,32)/t17-,18-,19-,25+,26-/m0/s1
InChIKeyXLFQURFXNQRMRX-MMUXUBNZSA-N
MW502.60 g/mol
LogP7.54
Rot. Bonds3

About (1S,2R,13R,14S,18S)-2,18-dimethyl-7-[4-(trifluoromethoxy)anilino]-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one

(1S,2R,13R,14S,18S)-2,18-dimethyl-7-[4-(trifluoromethoxy)anilino]-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one (PubChem CID 156598062) has the molecular formula C27H29F3N2O2S and a molecular weight of 502.60 g/mol. Its IUPAC name is (1S,2R,13R,14S,18S)-2,18-dimethyl-7-[4-(trifluoromethoxy)anilino]-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one.

Molecular Properties

Compound Name(1S,2R,13R,14S,18S)-2,18-dimethyl-7-[4-(trifluoromethoxy)anilino]-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
PubChem CID156598062
Molecular FormulaC27H29F3N2O2S
Molecular Weight502.60 g/mol
Exact Mass502.19
IUPAC Name(1S,2R,13R,14S,18S)-2,18-dimethyl-7-[4-(trifluoromethoxy)anilino]-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
SMILESC[C@]12CCc3sc(Nc4ccc(OC(F)(F)F)cc4)nc3C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C27H29F3N2O2S/c1-25-14-12-21-23(32-24(35-21)31-15-3-5-16(6-4-15)34-27(28,29)30)20(25)8-7-17-18-9-10-22(33)26(18,2)13-11-19(17)25/h3-6,8,17-19H,7,9-14H2,1-2H3,(H,31,32)/t17-,18-,19-,25+,26-/m0/s1
InChIKeyXLFQURFXNQRMRX-MMUXUBNZSA-N
XLogP7.54
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2R,13R,14S,18S)-2,18-dimethyl-7-[4-(trifluoromethoxy)anilino]-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,13R,14S,18S)-2,18-dimethyl-7-[4-(trifluoromethoxy)anilino]-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one?
The IUPAC name of (1S,2R,13R,14S,18S)-2,18-dimethyl-7-[4-(trifluoromethoxy)anilino]-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one (CID 156598062) is (1S,2R,13R,14S,18S)-2,18-dimethyl-7-[4-(trifluoromethoxy)anilino]-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one.
What is the SMILES notation for (1S,2R,13R,14S,18S)-2,18-dimethyl-7-[4-(trifluoromethoxy)anilino]-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one?
The canonical SMILES for (1S,2R,13R,14S,18S)-2,18-dimethyl-7-[4-(trifluoromethoxy)anilino]-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one is C[C@]12CCc3sc(Nc4ccc(OC(F)(F)F)cc4)nc3C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (1S,2R,13R,14S,18S)-2,18-dimethyl-7-[4-(trifluoromethoxy)anilino]-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one?
The InChIKey is XLFQURFXNQRMRX-MMUXUBNZSA-N. The full InChI is InChI=1S/C27H29F3N2O2S/c1-25-14-12-21-23(32-24(35-21)31-15-3-5-16(6-4-15)34-27(28,29)30)20(25)8-7-17-18-9-10-22(33)26(18,2)13-11-19(17)25/h3-6,8,17-19H,7,9-14H2,1-2H3,(H,31,32)/t17-,18-,19-,25+,26-/m0/s1.
What are the key properties of (1S,2R,13R,14S,18S)-2,18-dimethyl-7-[4-(trifluoromethoxy)anilino]-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one?
(1S,2R,13R,14S,18S)-2,18-dimethyl-7-[4-(trifluoromethoxy)anilino]-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one has a molecular weight of 502.60 g/mol, XLogP of 7.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13R,14S,18S)-2,18-dimethyl-7-[4-(trifluoromethoxy)anilino]-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one is sourced from PubChem (CID 156598062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).