(5S,6R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

C28H31FN2O — CID 129096630

IUPAC(5S,6R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1ccc2c(c1)CC[C@@H](c1ccccc1)[C@H]2c1ccc(NCCN2CC(CF)C2)cc1
InChIInChI=1S/C28H31FN2O/c29-17-20-18-31(19-20)15-14-30-24-9-6-22(7-10-24)28-26(21-4-2-1-3-5-21)12-8-23-16-25(32)11-13-27(23)28/h1-7,9-11,13,16,20,26,28,30,32H,8,12,14-15,17-19H2/t26-,28+/m0/s1
InChIKeyNSYIAMPCRNXEOC-XTEPFMGCSA-N
MW430.57 g/mol
LogP5.57
Rot. Bonds7

About (5S,6R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

(5S,6R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 129096630) has the molecular formula C28H31FN2O and a molecular weight of 430.57 g/mol. Its IUPAC name is (5S,6R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name(5S,6R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID129096630
Molecular FormulaC28H31FN2O
Molecular Weight430.57 g/mol
Exact Mass430.24
IUPAC Name(5S,6R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1ccc2c(c1)CC[C@@H](c1ccccc1)[C@H]2c1ccc(NCCN2CC(CF)C2)cc1
InChIInChI=1S/C28H31FN2O/c29-17-20-18-31(19-20)15-14-30-24-9-6-22(7-10-24)28-26(21-4-2-1-3-5-21)12-8-23-16-25(32)11-13-27(23)28/h1-7,9-11,13,16,20,26,28,30,32H,8,12,14-15,17-19H2/t26-,28+/m0/s1
InChIKeyNSYIAMPCRNXEOC-XTEPFMGCSA-N
XLogP5.57
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5S,6R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol with MolForge

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Launch Full Analysis

Related Compounds

Mls002667152
CID 240953
1-[(Phenylamino)methyl]naphthalen-2-ol
CID 241245
8-(Piperazin-1-yl)naphthalen-2-ol
CID 44275750
3-Phenanthrenol, 6-(methylamino)-
CID 150478
US10399939, Example 140
CID 129096587
US10399939, Example 132
CID 129096610
(1R,9S,13S)-10-(2-anilinoethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 10664642
7-((2-(4-(Biphenyl-4-yl)piperazin-1-yl)ethyl)(propyl)amino)-5,6,7,8-tetrahydro naphthalen-2-ol
CID 16038360
6-[(2-(4-Phenylpiperazin-1-yl)ethyl)(propyl)amino]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 24754913
4-[[(2S)-1-[2-[(4-fluorophenyl)methylamino]ethyl]-4-(4-methylphenyl)piperazin-2-yl]methyl]phenol
CID 45489112
(1R,9R,13R)-10-[2-(2,4-dimethylanilino)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 156012355
(1R,9R,13R)-10-[2-(N-benzylanilino)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 156014606

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of (5S,6R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol (CID 129096630) is (5S,6R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for (5S,6R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for (5S,6R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol is Oc1ccc2c(c1)CC[C@@H](c1ccccc1)[C@H]2c1ccc(NCCN2CC(CF)C2)cc1.
What is the InChIKey of (5S,6R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is NSYIAMPCRNXEOC-XTEPFMGCSA-N. The full InChI is InChI=1S/C28H31FN2O/c29-17-20-18-31(19-20)15-14-30-24-9-6-22(7-10-24)28-26(21-4-2-1-3-5-21)12-8-23-16-25(32)11-13-27(23)28/h1-7,9-11,13,16,20,26,28,30,32H,8,12,14-15,17-19H2/t26-,28+/m0/s1.
What are the key properties of (5S,6R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?
(5S,6R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 430.57 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 129096630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).