(2S)-2-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrol-3-yl)methyl]morpholine-4-carboxamide

C18H22FN3O2 — CID 97249747

IUPAC(2S)-2-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrol-3-yl)methyl]morpholine-4-carboxamide
SMILESCc1cc([C@H]2CN(C(=O)NCc3ccn(C)c3)CCO2)ccc1F
InChIInChI=1S/C18H22FN3O2/c1-13-9-15(3-4-16(13)19)17-12-22(7-8-24-17)18(23)20-10-14-5-6-21(2)11-14/h3-6,9,11,17H,7-8,10,12H2,1-2H3,(H,20,23)/t17-/m1/s1
InChIKeyWZIQDIMZDVHSIE-QGZVFWFLSA-N
MW331.39 g/mol
LogP2.76
Rot. Bonds3

About (2S)-2-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrol-3-yl)methyl]morpholine-4-carboxamide

(2S)-2-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrol-3-yl)methyl]morpholine-4-carboxamide (PubChem CID 97249747) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is (2S)-2-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrol-3-yl)methyl]morpholine-4-carboxamide.

Molecular Properties

Compound Name(2S)-2-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrol-3-yl)methyl]morpholine-4-carboxamide
PubChem CID97249747
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name(2S)-2-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrol-3-yl)methyl]morpholine-4-carboxamide
SMILESCc1cc([C@H]2CN(C(=O)NCc3ccn(C)c3)CCO2)ccc1F
InChIInChI=1S/C18H22FN3O2/c1-13-9-15(3-4-16(13)19)17-12-22(7-8-24-17)18(23)20-10-14-5-6-21(2)11-14/h3-6,9,11,17H,7-8,10,12H2,1-2H3,(H,20,23)/t17-/m1/s1
InChIKeyWZIQDIMZDVHSIE-QGZVFWFLSA-N
XLogP2.76
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]morpholine-4-carboxamide
CID 95178272
(2S)-2-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]morpholine-4-carboxamide
CID 99773840
2-(3,4-difluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboxamide
CID 126774661
(2R)-2-(3-chloro-4-fluorophenyl)-N-(pyridin-3-ylmethyl)morpholine-4-carboxamide
CID 129369434
2-(3-chloro-4-fluorophenyl)-N-(pyridin-3-ylmethyl)morpholine-4-carboxamide
CID 119041502
2-(3-chloro-4-fluorophenyl)-N-[(3-cyanophenyl)methyl]morpholine-4-carboxamide
CID 102555839
(2R)-2-(3,4-difluorophenyl)-N-(1,3-thiazol-4-ylmethyl)morpholine-4-carboxamide
CID 95179186
(2R)-2-(3-fluorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]morpholine-4-carboxamide
CID 95178874
(2R)-2-(3-chloro-4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]morpholine-4-carboxamide
CID 129369467
1-[5-[2-(4-fluoro-3-methylphenyl)morpholine-4-carbonyl]thiophen-3-yl]ethanone
CID 75395432
(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)morpholine-4-carboxamide
CID 100743878
(2S)-2-(3-bromophenyl)-N-[(1-methylpyrazol-4-yl)methyl]morpholine-4-carboxamide
CID 52516717

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrol-3-yl)methyl]morpholine-4-carboxamide?
The IUPAC name of (2S)-2-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrol-3-yl)methyl]morpholine-4-carboxamide (CID 97249747) is (2S)-2-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrol-3-yl)methyl]morpholine-4-carboxamide.
What is the SMILES notation for (2S)-2-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrol-3-yl)methyl]morpholine-4-carboxamide?
The canonical SMILES for (2S)-2-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrol-3-yl)methyl]morpholine-4-carboxamide is Cc1cc([C@H]2CN(C(=O)NCc3ccn(C)c3)CCO2)ccc1F.
What is the InChIKey of (2S)-2-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrol-3-yl)methyl]morpholine-4-carboxamide?
The InChIKey is WZIQDIMZDVHSIE-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-13-9-15(3-4-16(13)19)17-12-22(7-8-24-17)18(23)20-10-14-5-6-21(2)11-14/h3-6,9,11,17H,7-8,10,12H2,1-2H3,(H,20,23)/t17-/m1/s1.
What are the key properties of (2S)-2-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrol-3-yl)methyl]morpholine-4-carboxamide?
(2S)-2-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrol-3-yl)methyl]morpholine-4-carboxamide has a molecular weight of 331.39 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrol-3-yl)methyl]morpholine-4-carboxamide is sourced from PubChem (CID 97249747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).