1-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-N-ethyl-6,6-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxamide

C36H41ClF2N2O5 — CID 175341205

IUPAC1-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-N-ethyl-6,6-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxamide
SMILESCCNC(=O)C1(COc2cc(OCc3cc(F)cc(F)c3)c(CNC(C)(CO)CO)cc2Cl)C=CC=C(c2ccccc2)C1(C)C
InChIInChI=1S/C36H41ClF2N2O5/c1-5-40-33(44)36(13-9-12-29(34(36,2)3)25-10-7-6-8-11-25)23-46-32-18-31(45-20-24-14-27(38)17-28(39)15-24)26(16-30(32)37)19-41-35(4,21-42)22-43/h6-18,41-43H,5,19-23H2,1-4H3,(H,40,44)
InChIKeyMOCBLKJFIDEGQX-UHFFFAOYSA-N
MW655.18 g/mol
LogP6.21
Rot. Bonds14

About 1-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-N-ethyl-6,6-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxamide

1-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-N-ethyl-6,6-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 175341205) has the molecular formula C36H41ClF2N2O5 and a molecular weight of 655.18 g/mol. Its IUPAC name is 1-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-N-ethyl-6,6-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name1-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-N-ethyl-6,6-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxamide
PubChem CID175341205
Molecular FormulaC36H41ClF2N2O5
Molecular Weight655.18 g/mol
Exact Mass654.27
IUPAC Name1-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-N-ethyl-6,6-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxamide
SMILESCCNC(=O)C1(COc2cc(OCc3cc(F)cc(F)c3)c(CNC(C)(CO)CO)cc2Cl)C=CC=C(c2ccccc2)C1(C)C
InChIInChI=1S/C36H41ClF2N2O5/c1-5-40-33(44)36(13-9-12-29(34(36,2)3)25-10-7-6-8-11-25)23-46-32-18-31(45-20-24-14-27(38)17-28(39)15-24)26(16-30(32)37)19-41-35(4,21-42)22-43/h6-18,41-43H,5,19-23H2,1-4H3,(H,40,44)
InChIKeyMOCBLKJFIDEGQX-UHFFFAOYSA-N
XLogP6.21
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.18
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-N-ethyl-6,6-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxamide with MolForge

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Related Compounds

N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2,3-dihydroxypropanamide
CID 175341242
5-[[4-chloro-5-[[6-chloro-1-[3-hydroxy-2-(hydroxymethyl)propoxy]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 175385574
ethyl 1-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-3-(hydroxymethyl)pyrrolidine-3-carboxylate
CID 175341084
2-[[5-chloro-2-[(3,4-dimethylphenyl)methoxy]-4-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 175340998
5-[[4-chloro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-5-[[1-[3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 175341162
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-6,6-dimethyl-1-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 175341164
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxymethyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 175340780
5-[[4-chloro-5-[[(1R)-6,6-dichloro-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 175340813
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 175340903
2-[[5-chloro-4-[[6-chloro-6-methyl-5-phenyl-1-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 175340918
5-[[4-chloro-5-[[(1S)-1-[3-(2,3-dihydroxypropylamino)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 175341094
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dichloro-1-[3-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 175341002

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-N-ethyl-6,6-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 1-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-N-ethyl-6,6-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxamide (CID 175341205) is 1-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-N-ethyl-6,6-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 1-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-N-ethyl-6,6-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 1-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-N-ethyl-6,6-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxamide is CCNC(=O)C1(COc2cc(OCc3cc(F)cc(F)c3)c(CNC(C)(CO)CO)cc2Cl)C=CC=C(c2ccccc2)C1(C)C.
What is the InChIKey of 1-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-N-ethyl-6,6-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is MOCBLKJFIDEGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClF2N2O5/c1-5-40-33(44)36(13-9-12-29(34(36,2)3)25-10-7-6-8-11-25)23-46-32-18-31(45-20-24-14-27(38)17-28(39)15-24)26(16-30(32)37)19-41-35(4,21-42)22-43/h6-18,41-43H,5,19-23H2,1-4H3,(H,40,44).
What are the key properties of 1-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-N-ethyl-6,6-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxamide?
1-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-N-ethyl-6,6-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 655.18 g/mol, XLogP of 6.21, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-[(3,5-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-N-ethyl-6,6-dimethyl-5-phenylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 175341205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).