2-fluoro-N-[(2S)-2-hydroxypropyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide

C27H33FN4O4 — CID 142753228

IUPAC2-fluoro-N-[(2S)-2-hydroxypropyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
SMILESCc1ccc(-c2cnc(N3CCC(CCCOc4ccc(C(=O)NC[C@H](C)O)c(F)c4)CC3)nc2)o1
InChIInChI=1S/C27H33FN4O4/c1-18(33)15-29-26(34)23-7-6-22(14-24(23)28)35-13-3-4-20-9-11-32(12-10-20)27-30-16-21(17-31-27)25-8-5-19(2)36-25/h5-8,14,16-18,20,33H,3-4,9-13,15H2,1-2H3,(H,29,34)/t18-/m0/s1
InChIKeyYGUUJTSFGCFNQZ-SFHVURJKSA-N
MW496.58 g/mol
LogP4.37
Rot. Bonds10

About 2-fluoro-N-[(2S)-2-hydroxypropyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide

2-fluoro-N-[(2S)-2-hydroxypropyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide (PubChem CID 142753228) has the molecular formula C27H33FN4O4 and a molecular weight of 496.58 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-2-hydroxypropyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2S)-2-hydroxypropyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
PubChem CID142753228
Molecular FormulaC27H33FN4O4
Molecular Weight496.58 g/mol
Exact Mass496.25
IUPAC Name2-fluoro-N-[(2S)-2-hydroxypropyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
SMILESCc1ccc(-c2cnc(N3CCC(CCCOc4ccc(C(=O)NC[C@H](C)O)c(F)c4)CC3)nc2)o1
InChIInChI=1S/C27H33FN4O4/c1-18(33)15-29-26(34)23-7-6-22(14-24(23)28)35-13-3-4-20-9-11-32(12-10-20)27-30-16-21(17-31-27)25-8-5-19(2)36-25/h5-8,14,16-18,20,33H,3-4,9-13,15H2,1-2H3,(H,29,34)/t18-/m0/s1
InChIKeyYGUUJTSFGCFNQZ-SFHVURJKSA-N
XLogP4.37
TPSA100.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
CID 142753266
pentyl N-[2,6-difluoro-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]carbamate
CID 142753335
2-fluoro-4-[3-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-(3-oxobutyl)benzamide
CID 142753255
2-fluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]-N-prop-2-ynylbenzamide
CID 142753193
N-(3-amino-3-oxopropyl)-2-fluoro-4-[3-[1-[5-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
CID 142753311
4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 77106546
2-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
CID 142753185
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-N-[(2R)-2,3-dihydroxypropyl]-2-methylbenzamide
CID 66983171
4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(1R,2R)-2-hydroxycyclopentyl]benzamide
CID 142719267
4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluoro-N-[(2S)-2-hydroxycyclopentyl]benzamide
CID 77106748
2-fluoro-N-(3-hydroxypropyl)-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzamide
CID 71080761
methyl 2-[2-fluoro-4-[3-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetate
CID 165404534

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S)-2-hydroxypropyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?
The IUPAC name of 2-fluoro-N-[(2S)-2-hydroxypropyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide (CID 142753228) is 2-fluoro-N-[(2S)-2-hydroxypropyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide.
What is the SMILES notation for 2-fluoro-N-[(2S)-2-hydroxypropyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?
The canonical SMILES for 2-fluoro-N-[(2S)-2-hydroxypropyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide is Cc1ccc(-c2cnc(N3CCC(CCCOc4ccc(C(=O)NC[C@H](C)O)c(F)c4)CC3)nc2)o1.
What is the InChIKey of 2-fluoro-N-[(2S)-2-hydroxypropyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?
The InChIKey is YGUUJTSFGCFNQZ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H33FN4O4/c1-18(33)15-29-26(34)23-7-6-22(14-24(23)28)35-13-3-4-20-9-11-32(12-10-20)27-30-16-21(17-31-27)25-8-5-19(2)36-25/h5-8,14,16-18,20,33H,3-4,9-13,15H2,1-2H3,(H,29,34)/t18-/m0/s1.
What are the key properties of 2-fluoro-N-[(2S)-2-hydroxypropyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?
2-fluoro-N-[(2S)-2-hydroxypropyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide has a molecular weight of 496.58 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2S)-2-hydroxypropyl]-4-[3-[1-[5-(5-methylfuran-2-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide is sourced from PubChem (CID 142753228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).