(11S,16R)-14-(cyclobutylmethyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

C26H29F4N3O — CID 20627673

IUPAC(11S,16R)-14-(cyclobutylmethyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESFc1c(Nc2cc3c4c(c2)[C@@H]2CN(CC5CCC5)CC[C@@H]2N4CCOC3)cccc1C(F)(F)F
InChIInChI=1S/C26H29F4N3O/c27-24-21(26(28,29)30)5-2-6-22(24)31-18-11-17-15-34-10-9-33-23-7-8-32(13-16-3-1-4-16)14-20(23)19(12-18)25(17)33/h2,5-6,11-12,16,20,23,31H,1,3-4,7-10,13-15H2/t20-,23-/m0/s1
InChIKeyFLZLQDQPNBZKOS-REWPJTCUSA-N
MW475.53 g/mol
LogP5.90
Rot. Bonds4

About (11S,16R)-14-(cyclobutylmethyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

(11S,16R)-14-(cyclobutylmethyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (PubChem CID 20627673) has the molecular formula C26H29F4N3O and a molecular weight of 475.53 g/mol. Its IUPAC name is (11S,16R)-14-(cyclobutylmethyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine.

Molecular Properties

Compound Name(11S,16R)-14-(cyclobutylmethyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
PubChem CID20627673
Molecular FormulaC26H29F4N3O
Molecular Weight475.53 g/mol
Exact Mass475.22
IUPAC Name(11S,16R)-14-(cyclobutylmethyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESFc1c(Nc2cc3c4c(c2)[C@@H]2CN(CC5CCC5)CC[C@@H]2N4CCOC3)cccc1C(F)(F)F
InChIInChI=1S/C26H29F4N3O/c27-24-21(26(28,29)30)5-2-6-22(24)31-18-11-17-15-34-10-9-33-23-7-8-32(13-16-3-1-4-16)14-20(23)19(12-18)25(17)33/h2,5-6,11-12,16,20,23,31H,1,3-4,7-10,13-15H2/t20-,23-/m0/s1
InChIKeyFLZLQDQPNBZKOS-REWPJTCUSA-N
XLogP5.90
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11S,16R)-14-(cyclobutylmethyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,16R)-14-(cyclobutylmethyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The IUPAC name of (11S,16R)-14-(cyclobutylmethyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (CID 20627673) is (11S,16R)-14-(cyclobutylmethyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine.
What is the SMILES notation for (11S,16R)-14-(cyclobutylmethyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The canonical SMILES for (11S,16R)-14-(cyclobutylmethyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is Fc1c(Nc2cc3c4c(c2)[C@@H]2CN(CC5CCC5)CC[C@@H]2N4CCOC3)cccc1C(F)(F)F.
What is the InChIKey of (11S,16R)-14-(cyclobutylmethyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The InChIKey is FLZLQDQPNBZKOS-REWPJTCUSA-N. The full InChI is InChI=1S/C26H29F4N3O/c27-24-21(26(28,29)30)5-2-6-22(24)31-18-11-17-15-34-10-9-33-23-7-8-32(13-16-3-1-4-16)14-20(23)19(12-18)25(17)33/h2,5-6,11-12,16,20,23,31H,1,3-4,7-10,13-15H2/t20-,23-/m0/s1.
What are the key properties of (11S,16R)-14-(cyclobutylmethyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
(11S,16R)-14-(cyclobutylmethyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine has a molecular weight of 475.53 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16R)-14-(cyclobutylmethyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is sourced from PubChem (CID 20627673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).