(1S,2R,13S,14S,17R,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-[2-(trifluoromethyl)phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine

C35H47F3N2S — CID 162395880

IUPAC(1S,2R,13S,14S,17R,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-[2-(trifluoromethyl)phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4c5sc(Nc6ccccc6C(F)(F)F)nc5CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H47F3N2S/c1-21(2)9-8-10-22(3)24-15-16-25-23-13-14-28-31-30(18-20-34(28,5)26(23)17-19-33(24,25)4)40-32(41-31)39-29-12-7-6-11-27(29)35(36,37)38/h6-7,11-12,14,21-26H,8-10,13,15-20H2,1-5H3,(H,39,40)/t22-,23+,24-,25+,26+,33-,34-/m1/s1
InChIKeyLSNYEUDVBDHUHT-YBHWBILDSA-N
MW584.84 g/mol
LogP11.17
Rot. Bonds7

About (1S,2R,13S,14S,17R,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-[2-(trifluoromethyl)phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine

(1S,2R,13S,14S,17R,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-[2-(trifluoromethyl)phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine (PubChem CID 162395880) has the molecular formula C35H47F3N2S and a molecular weight of 584.84 g/mol. Its IUPAC name is (1S,2R,13S,14S,17R,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-[2-(trifluoromethyl)phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine.

Molecular Properties

Compound Name(1S,2R,13S,14S,17R,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-[2-(trifluoromethyl)phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
PubChem CID162395880
Molecular FormulaC35H47F3N2S
Molecular Weight584.84 g/mol
Exact Mass584.34
IUPAC Name(1S,2R,13S,14S,17R,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-[2-(trifluoromethyl)phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4c5sc(Nc6ccccc6C(F)(F)F)nc5CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H47F3N2S/c1-21(2)9-8-10-22(3)24-15-16-25-23-13-14-28-31-30(18-20-34(28,5)26(23)17-19-33(24,25)4)40-32(41-31)39-29-12-7-6-11-27(29)35(36,37)38/h6-7,11-12,14,21-26H,8-10,13,15-20H2,1-5H3,(H,39,40)/t22-,23+,24-,25+,26+,33-,34-/m1/s1
InChIKeyLSNYEUDVBDHUHT-YBHWBILDSA-N
XLogP11.17
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.84
LogP ≤ 511.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,13S,14S,17R,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-[2-(trifluoromethyl)phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine with MolForge

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Related Compounds

(1S,2R,13R,14S,18S)-7-(2,4-difluoroanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
CID 155926865
4-(1-adamantyl)-N-[2-(trifluoromethyl)phenyl]thiazol-2-amine
CID 155924881
(1S,2R,13R,14S,18S)-7-(4-fluoroanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
CID 155927006
(1S,2R,13R,14S,18S)-7-(2-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-one
CID 162624222
(1S,2R,13R,14S,17R,18S)-7-(2,5-difluoroanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol
CID 166593608
(1S,2R,13R,14S,17R,18S)-17-ethynyl-7-(3-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol
CID 169426066
(1S,2R,13R,14S,18S)-7-(4-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-one
CID 162470484
(5R,5aS,7R)-N-(4-fluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine
CID 162624213
(5R,5aS,7R)-5,5a-dimethyl-7-prop-1-en-2-yl-N-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine
CID 165386780
[(E)-[(1S,2R,13R,14S,18S)-7-anilino-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]thiourea
CID 164889593
8-fluoro-N-(2,4,6-tri-t-butylphenyl)-4,5-dihydronaphtho[1,2-d]thiazol-2-amine
CID 170794751
1-(6-Methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2955595

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13S,14S,17R,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-[2-(trifluoromethyl)phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine?
The IUPAC name of (1S,2R,13S,14S,17R,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-[2-(trifluoromethyl)phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine (CID 162395880) is (1S,2R,13S,14S,17R,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-[2-(trifluoromethyl)phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine.
What is the SMILES notation for (1S,2R,13S,14S,17R,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-[2-(trifluoromethyl)phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine?
The canonical SMILES for (1S,2R,13S,14S,17R,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-[2-(trifluoromethyl)phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4c5sc(Nc6ccccc6C(F)(F)F)nc5CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,13S,14S,17R,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-[2-(trifluoromethyl)phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine?
The InChIKey is LSNYEUDVBDHUHT-YBHWBILDSA-N. The full InChI is InChI=1S/C35H47F3N2S/c1-21(2)9-8-10-22(3)24-15-16-25-23-13-14-28-31-30(18-20-34(28,5)26(23)17-19-33(24,25)4)40-32(41-31)39-29-12-7-6-11-27(29)35(36,37)38/h6-7,11-12,14,21-26H,8-10,13,15-20H2,1-5H3,(H,39,40)/t22-,23+,24-,25+,26+,33-,34-/m1/s1.
What are the key properties of (1S,2R,13S,14S,17R,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-[2-(trifluoromethyl)phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine?
(1S,2R,13S,14S,17R,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-[2-(trifluoromethyl)phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine has a molecular weight of 584.84 g/mol, XLogP of 11.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13S,14S,17R,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-[2-(trifluoromethyl)phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine is sourced from PubChem (CID 162395880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).