N-[[(2S)-4-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide

C28H39FN2O7 — CID 92989390

IUPACN-[[(2S)-4-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide
SMILESCOc1cc(C(=O)N(CC(C)C)C[C@@H]2CN(C[C@H](O)COc3ccc(F)cc3)CCO2)cc(OC)c1OC
InChIInChI=1S/C28H39FN2O7/c1-19(2)14-31(28(33)20-12-25(34-3)27(36-5)26(13-20)35-4)17-24-16-30(10-11-37-24)15-22(32)18-38-23-8-6-21(29)7-9-23/h6-9,12-13,19,22,24,32H,10-11,14-18H2,1-5H3/t22-,24-/m0/s1
InChIKeyOUYDTHNEEXCGSP-UPVQGACJSA-N
MW534.63 g/mol
LogP3.09
Rot. Bonds13

About N-[[(2S)-4-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide

N-[[(2S)-4-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide (PubChem CID 92989390) has the molecular formula C28H39FN2O7 and a molecular weight of 534.63 g/mol. Its IUPAC name is N-[[(2S)-4-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[[(2S)-4-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide
PubChem CID92989390
Molecular FormulaC28H39FN2O7
Molecular Weight534.63 g/mol
Exact Mass534.27
IUPAC NameN-[[(2S)-4-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide
SMILESCOc1cc(C(=O)N(CC(C)C)C[C@@H]2CN(C[C@H](O)COc3ccc(F)cc3)CCO2)cc(OC)c1OC
InChIInChI=1S/C28H39FN2O7/c1-19(2)14-31(28(33)20-12-25(34-3)27(36-5)26(13-20)35-4)17-24-16-30(10-11-37-24)15-22(32)18-38-23-8-6-21(29)7-9-23/h6-9,12-13,19,22,24,32H,10-11,14-18H2,1-5H3/t22-,24-/m0/s1
InChIKeyOUYDTHNEEXCGSP-UPVQGACJSA-N
XLogP3.09
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[(2R)-4-[(2R)-2-hydroxy-3-phenoxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide
CID 99729951
N-[[(2R)-4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide
CID 99731545
N-[[4-[2-hydroxy-3-(2-methylpropoxy)propyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide
CID 46060142
N-[[4-(2-hydroxy-3-phenylpropyl)morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide
CID 46060141
N-[[(2S)-4-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide
CID 92989372
4-fluoro-N-[[(2S)-4-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]morpholin-2-yl]methyl]-N-(2-methylpropyl)benzamide
CID 92984239
N-[[4-(2-hydroxy-3-phenoxypropyl)morpholin-2-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 42862250
N-[[(2S)-4-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 92989538
4-fluoro-N-[[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42862340
N-[[(2R)-4-[(2S)-2-hydroxypropyl]morpholin-2-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzamide
CID 100543008
3-fluoro-N-[[4-(2-hydroxybutyl)morpholin-2-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46060233
N-[[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]morpholin-2-yl]methyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 42862186

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[[(2S)-4-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide (CID 92989390) is N-[[(2S)-4-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[[(2S)-4-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[[(2S)-4-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide is COc1cc(C(=O)N(CC(C)C)C[C@@H]2CN(C[C@H](O)COc3ccc(F)cc3)CCO2)cc(OC)c1OC.
What is the InChIKey of N-[[(2S)-4-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide?
The InChIKey is OUYDTHNEEXCGSP-UPVQGACJSA-N. The full InChI is InChI=1S/C28H39FN2O7/c1-19(2)14-31(28(33)20-12-25(34-3)27(36-5)26(13-20)35-4)17-24-16-30(10-11-37-24)15-22(32)18-38-23-8-6-21(29)7-9-23/h6-9,12-13,19,22,24,32H,10-11,14-18H2,1-5H3/t22-,24-/m0/s1.
What are the key properties of N-[[(2S)-4-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide?
N-[[(2S)-4-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide has a molecular weight of 534.63 g/mol, XLogP of 3.09, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 92989390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).