4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-N-cyclopropyl-2-fluorobenzamide

C24H28ClFN4O2 — CID 54587813

IUPAC4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-N-cyclopropyl-2-fluorobenzamide
SMILESO=C(NC1CC1)c1ccc(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F
InChIInChI=1S/C24H28ClFN4O2/c25-17-13-27-24(28-14-17)30-8-5-15(6-9-30)21-11-16(21)7-10-32-19-3-4-20(22(26)12-19)23(31)29-18-1-2-18/h3-4,12-16,18,21H,1-2,5-11H2,(H,29,31)
InChIKeyCMRYHKUOCWIKMH-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.48
Rot. Bonds8

About 4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-N-cyclopropyl-2-fluorobenzamide

4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-N-cyclopropyl-2-fluorobenzamide (PubChem CID 54587813) has the molecular formula C24H28ClFN4O2 and a molecular weight of 458.97 g/mol. Its IUPAC name is 4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-N-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-N-cyclopropyl-2-fluorobenzamide
PubChem CID54587813
Molecular FormulaC24H28ClFN4O2
Molecular Weight458.97 g/mol
Exact Mass458.19
IUPAC Name4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-N-cyclopropyl-2-fluorobenzamide
SMILESO=C(NC1CC1)c1ccc(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F
InChIInChI=1S/C24H28ClFN4O2/c25-17-13-27-24(28-14-17)30-8-5-15(6-9-30)21-11-16(21)7-10-32-19-3-4-20(22(26)12-19)23(31)29-18-1-2-18/h3-4,12-16,18,21H,1-2,5-11H2,(H,29,31)
InChIKeyCMRYHKUOCWIKMH-UHFFFAOYSA-N
XLogP4.48
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(azetidin-1-yl)-2-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 71573174
1-(azetidin-1-yl)-2-[4-(2-{(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl}ethoxy)-2-fluorophenyl]ethanone
CID 89584002
2-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 89584012
1-(azetidin-1yl)-2-(2-fluoro-4-{2[(1S,2R)-2-{1-[5-(methoxylmethyl)pyrimidin-2yl]piperidin-4-yl}cyclopropyl]ethoxyl}phenyl)ethanone
CID 89584118
1-(azetidin-1-yl)-2-[4-(2-{(1S,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl}ethoxy)-2-fluorophenyl]ethanone
CID 117678530
rac-4-(3-(2-(3-(1-(5-chloropyrimidin-2-yl)piperidin-4-yl)propyl)cyclopropyl)propoxy)-N-cyclopropyl-2-fluorobenzamide
CID 54582892
(4-Butoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2094435
N-(2-(1-methoxybutan-2-ylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 11293575
(S)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46866401
(S)-N-isobutyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886114
(S)-N-(cyclopropylmethyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886115
(S)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-N-((tetrahydro-2H-pyran-4-yl)methyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886117

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-N-cyclopropyl-2-fluorobenzamide?
The IUPAC name of 4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-N-cyclopropyl-2-fluorobenzamide (CID 54587813) is 4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-N-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for 4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-N-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for 4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-N-cyclopropyl-2-fluorobenzamide is O=C(NC1CC1)c1ccc(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F.
What is the InChIKey of 4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-N-cyclopropyl-2-fluorobenzamide?
The InChIKey is CMRYHKUOCWIKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O2/c25-17-13-27-24(28-14-17)30-8-5-15(6-9-30)21-11-16(21)7-10-32-19-3-4-20(22(26)12-19)23(31)29-18-1-2-18/h3-4,12-16,18,21H,1-2,5-11H2,(H,29,31).
What are the key properties of 4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-N-cyclopropyl-2-fluorobenzamide?
4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-N-cyclopropyl-2-fluorobenzamide has a molecular weight of 458.97 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-N-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 54587813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).