(2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol

C25H31FN2O3 — CID 7249283

IUPAC(2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol
SMILESCOCCN(Cc1cccn1Cc1cccc(F)c1)C[C@H](O)COCc1ccccc1
InChIInChI=1S/C25H31FN2O3/c1-30-14-13-27(18-25(29)20-31-19-21-7-3-2-4-8-21)17-24-11-6-12-28(24)16-22-9-5-10-23(26)15-22/h2-12,15,25,29H,13-14,16-20H2,1H3/t25-/m0/s1
InChIKeyYOMFIGHPLQUMFS-VWLOTQADSA-N
MW426.53 g/mol
LogP3.70
Rot. Bonds13

About (2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol

(2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol (PubChem CID 7249283) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is (2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol
PubChem CID7249283
Molecular FormulaC25H31FN2O3
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC Name(2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol
SMILESCOCCN(Cc1cccn1Cc1cccc(F)c1)C[C@H](O)COCc1ccccc1
InChIInChI=1S/C25H31FN2O3/c1-30-14-13-27(18-25(29)20-31-19-21-7-3-2-4-8-21)17-24-11-6-12-28(24)16-22-9-5-10-23(26)15-22/h2-12,15,25,29H,13-14,16-20H2,1H3/t25-/m0/s1
InChIKeyYOMFIGHPLQUMFS-VWLOTQADSA-N
XLogP3.70
TPSA46.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol
CID 7495557
1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 42794916
(2R)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 7399345
(2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]propan-2-ol
CID 7237475
1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 42666530
(2R)-1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol
CID 93162625
(2R)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 93116158
(2R)-1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 7202218
[(2R)-3-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
CID 7418940
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol
CID 42794817
1-[(4-fluorophenyl)methyl-(3-methoxypropyl)amino]-3-phenylmethoxypropan-2-ol
CID 46006806
N-[(3-fluorophenyl)methyl]-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]ethanamine
CID 7289252

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of (2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol (CID 7249283) is (2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for (2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol is COCCN(Cc1cccn1Cc1cccc(F)c1)C[C@H](O)COCc1ccccc1.
What is the InChIKey of (2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol?
The InChIKey is YOMFIGHPLQUMFS-VWLOTQADSA-N. The full InChI is InChI=1S/C25H31FN2O3/c1-30-14-13-27(18-25(29)20-31-19-21-7-3-2-4-8-21)17-24-11-6-12-28(24)16-22-9-5-10-23(26)15-22/h2-12,15,25,29H,13-14,16-20H2,1H3/t25-/m0/s1.
What are the key properties of (2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol?
(2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 426.53 g/mol, XLogP of 3.70, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 7249283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).