(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol

C22H33FN2O — CID 7397612

IUPAC(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol
SMILESCC(C)CCN(Cc1cccn1Cc1ccc(F)cc1)C[C@H](O)C(C)C
InChIInChI=1S/C22H33FN2O/c1-17(2)11-13-24(16-22(26)18(3)4)15-21-6-5-12-25(21)14-19-7-9-20(23)10-8-19/h5-10,12,17-18,22,26H,11,13-16H2,1-4H3/t22-/m0/s1
InChIKeyCIJMCUOJDVHAIH-QFIPXVFZSA-N
MW360.52 g/mol
LogP4.54
Rot. Bonds10

About (2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol

(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol (PubChem CID 7397612) has the molecular formula C22H33FN2O and a molecular weight of 360.52 g/mol. Its IUPAC name is (2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol
PubChem CID7397612
Molecular FormulaC22H33FN2O
Molecular Weight360.52 g/mol
Exact Mass360.26
IUPAC Name(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol
SMILESCC(C)CCN(Cc1cccn1Cc1ccc(F)cc1)C[C@H](O)C(C)C
InChIInChI=1S/C22H33FN2O/c1-17(2)11-13-24(16-22(26)18(3)4)15-21-6-5-12-25(21)14-19-7-9-20(23)10-8-19/h5-10,12,17-18,22,26H,11,13-16H2,1-4H3/t22-/m0/s1
InChIKeyCIJMCUOJDVHAIH-QFIPXVFZSA-N
XLogP4.54
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol with MolForge

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Related Compounds

(2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol
CID 7411937
(2S)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]butan-2-ol
CID 7297443
1-[(1-benzylpyrrol-2-yl)methyl-(3-methylbutyl)amino]butan-2-ol
CID 42794643
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]pentan-2-ol
CID 42794821
(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 93116158
(2R)-N-[(4-fluorophenyl)methyl]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutan-2-amine
CID 93116782
3-methyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]butan-2-ol
CID 42794839
ethyl 2-[3-methylbutyl-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]acetate
CID 7350393
(2R)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 7337516
1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 42666530
(2R)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]pentan-2-ol
CID 7431496
(2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]propan-2-ol
CID 7237475

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol?
The IUPAC name of (2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol (CID 7397612) is (2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol.
What is the SMILES notation for (2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol?
The canonical SMILES for (2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol is CC(C)CCN(Cc1cccn1Cc1ccc(F)cc1)C[C@H](O)C(C)C.
What is the InChIKey of (2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol?
The InChIKey is CIJMCUOJDVHAIH-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H33FN2O/c1-17(2)11-13-24(16-22(26)18(3)4)15-21-6-5-12-25(21)14-19-7-9-20(23)10-8-19/h5-10,12,17-18,22,26H,11,13-16H2,1-4H3/t22-/m0/s1.
What are the key properties of (2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol?
(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol has a molecular weight of 360.52 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol is sourced from PubChem (CID 7397612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).