(Z,2S)-2-(dibenzylamino)-1-(3,5-difluorophenyl)-4-(propylamino)hex-4-en-3-ol

C29H34F2N2O — CID 148782735

IUPAC(Z,2S)-2-(dibenzylamino)-1-(3,5-difluorophenyl)-4-(propylamino)hex-4-en-3-ol
SMILESC/C=C(\NCCC)C(O)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H34F2N2O/c1-3-15-32-27(4-2)29(34)28(18-24-16-25(30)19-26(31)17-24)33(20-22-11-7-5-8-12-22)21-23-13-9-6-10-14-23/h4-14,16-17,19,28-29,32,34H,3,15,18,20-21H2,1-2H3/b27-4-/t28-,29?/m0/s1
InChIKeyOKPUXPHKQKXROO-ZURWIGJTSA-N
MW464.60 g/mol
LogP5.84
Rot. Bonds12

About (Z,2S)-2-(dibenzylamino)-1-(3,5-difluorophenyl)-4-(propylamino)hex-4-en-3-ol

(Z,2S)-2-(dibenzylamino)-1-(3,5-difluorophenyl)-4-(propylamino)hex-4-en-3-ol (PubChem CID 148782735) has the molecular formula C29H34F2N2O and a molecular weight of 464.60 g/mol. Its IUPAC name is (Z,2S)-2-(dibenzylamino)-1-(3,5-difluorophenyl)-4-(propylamino)hex-4-en-3-ol.

Molecular Properties

Compound Name(Z,2S)-2-(dibenzylamino)-1-(3,5-difluorophenyl)-4-(propylamino)hex-4-en-3-ol
PubChem CID148782735
Molecular FormulaC29H34F2N2O
Molecular Weight464.60 g/mol
Exact Mass464.26
IUPAC Name(Z,2S)-2-(dibenzylamino)-1-(3,5-difluorophenyl)-4-(propylamino)hex-4-en-3-ol
SMILESC/C=C(\NCCC)C(O)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H34F2N2O/c1-3-15-32-27(4-2)29(34)28(18-24-16-25(30)19-26(31)17-24)33(20-22-11-7-5-8-12-22)21-23-13-9-6-10-14-23/h4-14,16-17,19,28-29,32,34H,3,15,18,20-21H2,1-2H3/b27-4-/t28-,29?/m0/s1
InChIKeyOKPUXPHKQKXROO-ZURWIGJTSA-N
XLogP5.84
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (Z,2S)-2-(dibenzylamino)-1-(3,5-difluorophenyl)-4-(propylamino)hex-4-en-3-ol?
The IUPAC name of (Z,2S)-2-(dibenzylamino)-1-(3,5-difluorophenyl)-4-(propylamino)hex-4-en-3-ol (CID 148782735) is (Z,2S)-2-(dibenzylamino)-1-(3,5-difluorophenyl)-4-(propylamino)hex-4-en-3-ol.
What is the SMILES notation for (Z,2S)-2-(dibenzylamino)-1-(3,5-difluorophenyl)-4-(propylamino)hex-4-en-3-ol?
The canonical SMILES for (Z,2S)-2-(dibenzylamino)-1-(3,5-difluorophenyl)-4-(propylamino)hex-4-en-3-ol is C/C=C(\NCCC)C(O)[C@H](Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (Z,2S)-2-(dibenzylamino)-1-(3,5-difluorophenyl)-4-(propylamino)hex-4-en-3-ol?
The InChIKey is OKPUXPHKQKXROO-ZURWIGJTSA-N. The full InChI is InChI=1S/C29H34F2N2O/c1-3-15-32-27(4-2)29(34)28(18-24-16-25(30)19-26(31)17-24)33(20-22-11-7-5-8-12-22)21-23-13-9-6-10-14-23/h4-14,16-17,19,28-29,32,34H,3,15,18,20-21H2,1-2H3/b27-4-/t28-,29?/m0/s1.
What are the key properties of (Z,2S)-2-(dibenzylamino)-1-(3,5-difluorophenyl)-4-(propylamino)hex-4-en-3-ol?
(Z,2S)-2-(dibenzylamino)-1-(3,5-difluorophenyl)-4-(propylamino)hex-4-en-3-ol has a molecular weight of 464.60 g/mol, XLogP of 5.84, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-2-(dibenzylamino)-1-(3,5-difluorophenyl)-4-(propylamino)hex-4-en-3-ol is sourced from PubChem (CID 148782735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).