(1S,2R,13S,14S,17R,18R)-N-[3,5-bis(trifluoromethyl)phenyl]-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine

C36H46F6N2S — CID 163196718

IUPAC(1S,2R,13S,14S,17R,18R)-N-[3,5-bis(trifluoromethyl)phenyl]-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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(Nc6cc(C(F)(F)F)cc(C(F)(F)F)c6)nc5CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H46F6N2S/c1-20(2)7-6-8-21(3)26-11-12-27-25-9-10-29-31-30(14-16-34(29,5)28(25)13-15-33(26,27)4)44-32(45-31)43-24-18-22(35(37,38)39)17-23(19-24)36(40,41)42/h10,17-21,25-28H,6-9,11-16H2,1-5H3,(H,43,44)/t21-,25+,26-,27+,28+,33-,34-/m1/s1
InChIKeyUMSBVEQFVPUMNN-QTONFSSZSA-N
MW652.83 g/mol
LogP12.19
Rot. Bonds7

About (1S,2R,13S,14S,17R,18R)-N-[3,5-bis(trifluoromethyl)phenyl]-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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)-N-[3,5-bis(trifluoromethyl)phenyl]-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine (PubChem CID 163196718) has the molecular formula C36H46F6N2S and a molecular weight of 652.83 g/mol. Its IUPAC name is (1S,2R,13S,14S,17R,18R)-N-[3,5-bis(trifluoromethyl)phenyl]-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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)-N-[3,5-bis(trifluoromethyl)phenyl]-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
PubChem CID163196718
Molecular FormulaC36H46F6N2S
Molecular Weight652.83 g/mol
Exact Mass652.33
IUPAC Name(1S,2R,13S,14S,17R,18R)-N-[3,5-bis(trifluoromethyl)phenyl]-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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(Nc6cc(C(F)(F)F)cc(C(F)(F)F)c6)nc5CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H46F6N2S/c1-20(2)7-6-8-21(3)26-11-12-27-25-9-10-29-31-30(14-16-34(29,5)28(25)13-15-33(26,27)4)44-32(45-31)43-24-18-22(35(37,38)39)17-23(19-24)36(40,41)42/h10,17-21,25-28H,6-9,11-16H2,1-5H3,(H,43,44)/t21-,25+,26-,27+,28+,33-,34-/m1/s1
InChIKeyUMSBVEQFVPUMNN-QTONFSSZSA-N
XLogP12.19
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.83
LogP ≤ 512.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,13S,14S,17R,18R)-N-[3,5-bis(trifluoromethyl)phenyl]-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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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Frequently Asked Questions

What is the IUPAC name of (1S,2R,13S,14S,17R,18R)-N-[3,5-bis(trifluoromethyl)phenyl]-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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)-N-[3,5-bis(trifluoromethyl)phenyl]-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine (CID 163196718) is (1S,2R,13S,14S,17R,18R)-N-[3,5-bis(trifluoromethyl)phenyl]-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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)-N-[3,5-bis(trifluoromethyl)phenyl]-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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)-N-[3,5-bis(trifluoromethyl)phenyl]-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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(Nc6cc(C(F)(F)F)cc(C(F)(F)F)c6)nc5CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,13S,14S,17R,18R)-N-[3,5-bis(trifluoromethyl)phenyl]-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine?
The InChIKey is UMSBVEQFVPUMNN-QTONFSSZSA-N. The full InChI is InChI=1S/C36H46F6N2S/c1-20(2)7-6-8-21(3)26-11-12-27-25-9-10-29-31-30(14-16-34(29,5)28(25)13-15-33(26,27)4)44-32(45-31)43-24-18-22(35(37,38)39)17-23(19-24)36(40,41)42/h10,17-21,25-28H,6-9,11-16H2,1-5H3,(H,43,44)/t21-,25+,26-,27+,28+,33-,34-/m1/s1.
What are the key properties of (1S,2R,13S,14S,17R,18R)-N-[3,5-bis(trifluoromethyl)phenyl]-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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)-N-[3,5-bis(trifluoromethyl)phenyl]-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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 652.83 g/mol, XLogP of 12.19, 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)-N-[3,5-bis(trifluoromethyl)phenyl]-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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 163196718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).