(2R)-1-[cyclohexylmethyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol

C25H35FN2O — CID 93116188

IUPAC(2R)-1-[cyclohexylmethyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
SMILESC=CCC[C@@H](O)CN(Cc1cccn1Cc1ccc(F)cc1)CC1CCCCC1
InChIInChI=1S/C25H35FN2O/c1-2-3-11-25(29)20-27(17-21-8-5-4-6-9-21)19-24-10-7-16-28(24)18-22-12-14-23(26)15-13-22/h2,7,10,12-16,21,25,29H,1,3-6,8-9,11,17-20H2/t25-/m1/s1
InChIKeyQOBOXFRWYBHPJF-RUZDIDTESA-N
MW398.57 g/mol
LogP5.38
Rot. Bonds11

About (2R)-1-[cyclohexylmethyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol

(2R)-1-[cyclohexylmethyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol (PubChem CID 93116188) has the molecular formula C25H35FN2O and a molecular weight of 398.57 g/mol. Its IUPAC name is (2R)-1-[cyclohexylmethyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol.

Molecular Properties

Compound Name(2R)-1-[cyclohexylmethyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
PubChem CID93116188
Molecular FormulaC25H35FN2O
Molecular Weight398.57 g/mol
Exact Mass398.27
IUPAC Name(2R)-1-[cyclohexylmethyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
SMILESC=CCC[C@@H](O)CN(Cc1cccn1Cc1ccc(F)cc1)CC1CCCCC1
InChIInChI=1S/C25H35FN2O/c1-2-3-11-25(29)20-27(17-21-8-5-4-6-9-21)19-24-10-7-16-28(24)18-22-12-14-23(26)15-13-22/h2,7,10,12-16,21,25,29H,1,3-6,8-9,11,17-20H2/t25-/m1/s1
InChIKeyQOBOXFRWYBHPJF-RUZDIDTESA-N
XLogP5.38
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-1-[cyclohexylmethyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol with MolForge

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Related Compounds

(2R)-1-[cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]pentan-2-ol
CID 7364927
(2S)-1-[cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]pentan-2-ol
CID 7364924
1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
CID 42794802
(2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(cyclohexylmethyl)amino]-3-phenylmethoxypropan-2-ol
CID 93116231
(2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]hex-5-en-2-ol
CID 7296045
(2S)-1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol
CID 7205208
1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
CID 42794651
(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]butan-2-ol
CID 7297443
1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 42666530
(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 93116158
1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 42794978
(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol
CID 7397612

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[cyclohexylmethyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol?
The IUPAC name of (2R)-1-[cyclohexylmethyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol (CID 93116188) is (2R)-1-[cyclohexylmethyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol.
What is the SMILES notation for (2R)-1-[cyclohexylmethyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol?
The canonical SMILES for (2R)-1-[cyclohexylmethyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol is C=CCC[C@@H](O)CN(Cc1cccn1Cc1ccc(F)cc1)CC1CCCCC1.
What is the InChIKey of (2R)-1-[cyclohexylmethyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol?
The InChIKey is QOBOXFRWYBHPJF-RUZDIDTESA-N. The full InChI is InChI=1S/C25H35FN2O/c1-2-3-11-25(29)20-27(17-21-8-5-4-6-9-21)19-24-10-7-16-28(24)18-22-12-14-23(26)15-13-22/h2,7,10,12-16,21,25,29H,1,3-6,8-9,11,17-20H2/t25-/m1/s1.
What are the key properties of (2R)-1-[cyclohexylmethyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol?
(2R)-1-[cyclohexylmethyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol has a molecular weight of 398.57 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[cyclohexylmethyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol is sourced from PubChem (CID 93116188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).