2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]propane-1,3-diol

C34H41ClF2N2O3 — CID 146437835

IUPAC2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]propane-1,3-diol
SMILESCc1cc(OCc2cccc(-c3cccc(/C=C/CCN4CCC(F)(F)C4)c3C)c2C)c(Cl)cc1CNC(CO)CO
InChIInChI=1S/C34H41ClF2N2O3/c1-23-16-33(32(35)17-28(23)18-38-29(19-40)20-41)42-21-27-10-7-12-31(25(27)3)30-11-6-9-26(24(30)2)8-4-5-14-39-15-13-34(36,37)22-39/h4,6-12,16-17,29,38,40-41H,5,13-15,18-22H2,1-3H3/b8-4+
InChIKeyWBPXKWZKQALTLK-XBXARRHUSA-N
MW599.16 g/mol
LogP6.70
Rot. Bonds13

About 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]propane-1,3-diol

2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]propane-1,3-diol (PubChem CID 146437835) has the molecular formula C34H41ClF2N2O3 and a molecular weight of 599.16 g/mol. Its IUPAC name is 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]propane-1,3-diol
PubChem CID146437835
Molecular FormulaC34H41ClF2N2O3
Molecular Weight599.16 g/mol
Exact Mass598.28
IUPAC Name2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]propane-1,3-diol
SMILESCc1cc(OCc2cccc(-c3cccc(/C=C/CCN4CCC(F)(F)C4)c3C)c2C)c(Cl)cc1CNC(CO)CO
InChIInChI=1S/C34H41ClF2N2O3/c1-23-16-33(32(35)17-28(23)18-38-29(19-40)20-41)42-21-27-10-7-12-31(25(27)3)30-11-6-9-26(24(30)2)8-4-5-14-39-15-13-34(36,37)22-39/h4,6-12,16-17,29,38,40-41H,5,13-15,18-22H2,1-3H3/b8-4+
InChIKeyWBPXKWZKQALTLK-XBXARRHUSA-N
XLogP6.70
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.16
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]propane-1,3-diol with MolForge

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Related Compounds

(2R)-2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoic acid
CID 146438060
benzyl 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]-3-hydroxypropanoate
CID 146437902
5-[[4-chloro-5-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
CID 146437937
4-[(E)-4-[3-[3-[[2-chloro-5-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]but-3-enyl]-1,4-thiazinane 1-oxide
CID 146438079
2-[[5-chloro-4-[[2-chloro-3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]phenyl]methoxy]-2-[(2,2-difluorocyclopropyl)methoxy]phenyl]methylamino]propane-1,3-diol
CID 129019723
[(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite
CID 129049751
5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 129020595
5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 129019956
5-chloro-2-hydroxy-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]benzaldehyde
CID 153342975
5-chloro-4-[[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde
CID 134282624
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 139501777
(2S)-2-[[5-chloro-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxa-8-azaspiro[4.5]decan-8-yl)propoxy]phenyl]phenyl]methoxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanal
CID 139501737

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]propane-1,3-diol?
The IUPAC name of 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]propane-1,3-diol (CID 146437835) is 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]propane-1,3-diol.
What is the SMILES notation for 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]propane-1,3-diol?
The canonical SMILES for 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]propane-1,3-diol is Cc1cc(OCc2cccc(-c3cccc(/C=C/CCN4CCC(F)(F)C4)c3C)c2C)c(Cl)cc1CNC(CO)CO.
What is the InChIKey of 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]propane-1,3-diol?
The InChIKey is WBPXKWZKQALTLK-XBXARRHUSA-N. The full InChI is InChI=1S/C34H41ClF2N2O3/c1-23-16-33(32(35)17-28(23)18-38-29(19-40)20-41)42-21-27-10-7-12-31(25(27)3)30-11-6-9-26(24(30)2)8-4-5-14-39-15-13-34(36,37)22-39/h4,6-12,16-17,29,38,40-41H,5,13-15,18-22H2,1-3H3/b8-4+.
What are the key properties of 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]propane-1,3-diol?
2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]propane-1,3-diol has a molecular weight of 599.16 g/mol, XLogP of 6.70, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-4-[[3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methylphenyl]methylamino]propane-1,3-diol is sourced from PubChem (CID 146437835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).