N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide

C22H22ClFN4O2 — CID 69424569

IUPACN-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide
SMILESCC(C)Nc1ncc(F)c(-c2ccc(C(=O)NC(CO)c3cccc(Cl)c3)cc2)n1
InChIInChI=1S/C22H22ClFN4O2/c1-13(2)26-22-25-11-18(24)20(28-22)14-6-8-15(9-7-14)21(30)27-19(12-29)16-4-3-5-17(23)10-16/h3-11,13,19,29H,12H2,1-2H3,(H,27,30)(H,25,26,28)
InChIKeyNVLQHNOKWITFDR-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.22
Rot. Bonds7

About N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide

N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide (PubChem CID 69424569) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide
PubChem CID69424569
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC NameN-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide
SMILESCC(C)Nc1ncc(F)c(-c2ccc(C(=O)NC(CO)c3cccc(Cl)c3)cc2)n1
InChIInChI=1S/C22H22ClFN4O2/c1-13(2)26-22-25-11-18(24)20(28-22)14-6-8-15(9-7-14)21(30)27-19(12-29)16-4-3-5-17(23)10-16/h3-11,13,19,29H,12H2,1-2H3,(H,27,30)(H,25,26,28)
InChIKeyNVLQHNOKWITFDR-UHFFFAOYSA-N
XLogP4.22
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 155562528
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]benzamide
CID 10410077
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-fluoro-5-methyl-4-pyridinyl)benzamide
CID 68513544
4-(2-chloro-5-fluoropyrimidin-4-yl)-N-[2-(3-chlorophenyl)-2-hydroxyethyl]benzamide
CID 87958107
4-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbenzamide
CID 59016101
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(trifluoromethoxyamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-5-(hydroxymethyl)-3-methyl-4-[2-(2,2,2-trifluoroethoxyamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-(hydroxymethyl)-2-(propan-2-ylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 162053875
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-fluorobenzamide
CID 7944591
4-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 1480121
4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045864
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 58641927
4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 123315577
3-chloro-4-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 103944456

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide (CID 69424569) is N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide is CC(C)Nc1ncc(F)c(-c2ccc(C(=O)NC(CO)c3cccc(Cl)c3)cc2)n1.
What is the InChIKey of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide?
The InChIKey is NVLQHNOKWITFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c1-13(2)26-22-25-11-18(24)20(28-22)14-6-8-15(9-7-14)21(30)27-19(12-29)16-4-3-5-17(23)10-16/h3-11,13,19,29H,12H2,1-2H3,(H,27,30)(H,25,26,28).
What are the key properties of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide?
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide has a molecular weight of 428.90 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 69424569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).