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

C29H33FN2O — CID 129096591

IUPAC(5R,6S)-5-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(NCCN2CC[C@@H](CF)C2)cc1
InChIInChI=1S/C29H33FN2O/c30-19-21-14-16-32(20-21)17-15-31-25-9-6-23(7-10-25)29-27(22-4-2-1-3-5-22)12-8-24-18-26(33)11-13-28(24)29/h1-7,9-11,13,18,21,27,29,31,33H,8,12,14-17,19-20H2/t21-,27+,29-/m0/s1
InChIKeyYBYKLPHENHJJJA-PEXXQYNDSA-N
MW444.59 g/mol
LogP5.96
Rot. Bonds7

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

(5R,6S)-5-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 129096591) has the molecular formula C29H33FN2O and a molecular weight of 444.59 g/mol. Its IUPAC name is (5R,6S)-5-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name(5R,6S)-5-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID129096591
Molecular FormulaC29H33FN2O
Molecular Weight444.59 g/mol
Exact Mass444.26
IUPAC Name(5R,6S)-5-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(NCCN2CC[C@@H](CF)C2)cc1
InChIInChI=1S/C29H33FN2O/c30-19-21-14-16-32(20-21)17-15-31-25-9-6-23(7-10-25)29-27(22-4-2-1-3-5-22)12-8-24-18-26(33)11-13-28(24)29/h1-7,9-11,13,18,21,27,29,31,33H,8,12,14-17,19-20H2/t21-,27+,29-/m0/s1
InChIKeyYBYKLPHENHJJJA-PEXXQYNDSA-N
XLogP5.96
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.59
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of (5R,6S)-5-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol (CID 129096591) is (5R,6S)-5-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for (5R,6S)-5-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for (5R,6S)-5-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol is Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(NCCN2CC[C@@H](CF)C2)cc1.
What is the InChIKey of (5R,6S)-5-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is YBYKLPHENHJJJA-PEXXQYNDSA-N. The full InChI is InChI=1S/C29H33FN2O/c30-19-21-14-16-32(20-21)17-15-31-25-9-6-23(7-10-25)29-27(22-4-2-1-3-5-22)12-8-24-18-26(33)11-13-28(24)29/h1-7,9-11,13,18,21,27,29,31,33H,8,12,14-17,19-20H2/t21-,27+,29-/m0/s1.
What are the key properties of (5R,6S)-5-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?
(5R,6S)-5-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 444.59 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethylamino]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 129096591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).