methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(2-morpholin-2-ylacetyl)piperidin-3-yl]butyl]carbamate

C31H42FN3O5 — CID 59563537

IUPACmethyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(2-morpholin-2-ylacetyl)piperidin-3-yl]butyl]carbamate
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC3CNCCO3)C2)c1
InChIInChI=1S/C31H42FN3O5/c1-3-22-8-4-9-23(18-22)29-26(11-5-12-27(29)32)31(38,13-7-14-34-30(37)39-2)24-10-6-16-35(21-24)28(36)19-25-20-33-15-17-40-25/h4-5,8-9,11-12,18,24-25,33,38H,3,6-7,10,13-17,19-21H2,1-2H3,(H,34,37)/t24-,25?,31?/m1/s1
InChIKeyNHTHNSRKHIXMKL-BNDRHBIXSA-N
MW555.69 g/mol
LogP4.00
Rot. Bonds10

About methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(2-morpholin-2-ylacetyl)piperidin-3-yl]butyl]carbamate

methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(2-morpholin-2-ylacetyl)piperidin-3-yl]butyl]carbamate (PubChem CID 59563537) has the molecular formula C31H42FN3O5 and a molecular weight of 555.69 g/mol. Its IUPAC name is methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(2-morpholin-2-ylacetyl)piperidin-3-yl]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(2-morpholin-2-ylacetyl)piperidin-3-yl]butyl]carbamate
PubChem CID59563537
Molecular FormulaC31H42FN3O5
Molecular Weight555.69 g/mol
Exact Mass555.31
IUPAC Namemethyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(2-morpholin-2-ylacetyl)piperidin-3-yl]butyl]carbamate
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC3CNCCO3)C2)c1
InChIInChI=1S/C31H42FN3O5/c1-3-22-8-4-9-23(18-22)29-26(11-5-12-27(29)32)31(38,13-7-14-34-30(37)39-2)24-10-6-16-35(21-24)28(36)19-25-20-33-15-17-40-25/h4-5,8-9,11-12,18,24-25,33,38H,3,6-7,10,13-17,19-21H2,1-2H3,(H,34,37)/t24-,25?,31?/m1/s1
InChIKeyNHTHNSRKHIXMKL-BNDRHBIXSA-N
XLogP4.00
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.69
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl [4-[(3R)-1-(4-aminobutanoyl)-3-piperidinyl]-4-(3'-ethyl-6-fluoro-2-biphenylyl)-4-hydroxybutyl]carbamate
CID 59620422
methyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate
CID 68412618
methyl N-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 56659184
methyl (4-(3'-ethyl-6-fluoro-2-biphenylyl)-4-hydroxy-4-{(3R)-1-[4-(methylamino)butanoyl]-3-piperidinyl}butyl)carbamate
CID 59620419
(2S)-2-amino-5-[(3R)-3-(1-(3'-ethyl-6-fluoro-2-biphenylyl)-1-hydroxy-4-{[(methyloxy)carbonyl]amino}butyl)-1-piperidinyl]-5-oxopentanoic acid
CID 59620428
methyl [4-(3'-ethyl-6-fluoro-2-biphenylyl)-4-hydroxy-4-((3R)-1-{4-[(2-hydroxyethyl)amino]butanoyl}-3-piperidinyl)butyl]carbamate
CID 59620457
methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate
CID 59620461
phenylmethyl (2S)-2-amino-5-[(3R)-3-(1-(3'-ethyl-6-fluoro-2-biphenylyl)-1-hydroxy-4-{[(methyloxy)carbonyl]amino}butyl)-1-piperidinyl]-5-oxopentanoate
CID 59620483
methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-methoxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate
CID 68785998
methyl N-[4-[(3R)-1-[4-(dimethylamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate
CID 145963758
methyl N-[4-[(3R)-1-(2-aminoacetyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate
CID 145963814
methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(2-piperidin-4-ylacetyl)piperidin-3-yl]butyl]carbamate
CID 145963888

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(2-morpholin-2-ylacetyl)piperidin-3-yl]butyl]carbamate?
The IUPAC name of methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(2-morpholin-2-ylacetyl)piperidin-3-yl]butyl]carbamate (CID 59563537) is methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(2-morpholin-2-ylacetyl)piperidin-3-yl]butyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(2-morpholin-2-ylacetyl)piperidin-3-yl]butyl]carbamate?
The canonical SMILES for methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(2-morpholin-2-ylacetyl)piperidin-3-yl]butyl]carbamate is CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC3CNCCO3)C2)c1.
What is the InChIKey of methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(2-morpholin-2-ylacetyl)piperidin-3-yl]butyl]carbamate?
The InChIKey is NHTHNSRKHIXMKL-BNDRHBIXSA-N. The full InChI is InChI=1S/C31H42FN3O5/c1-3-22-8-4-9-23(18-22)29-26(11-5-12-27(29)32)31(38,13-7-14-34-30(37)39-2)24-10-6-16-35(21-24)28(36)19-25-20-33-15-17-40-25/h4-5,8-9,11-12,18,24-25,33,38H,3,6-7,10,13-17,19-21H2,1-2H3,(H,34,37)/t24-,25?,31?/m1/s1.
What are the key properties of methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(2-morpholin-2-ylacetyl)piperidin-3-yl]butyl]carbamate?
methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(2-morpholin-2-ylacetyl)piperidin-3-yl]butyl]carbamate has a molecular weight of 555.69 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(2-morpholin-2-ylacetyl)piperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 59563537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).