N-[1-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]-2-oxopyrimidin-4-yl]benzamide

C23H21F2N3O3 — CID 100998131

IUPACN-[1-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]-2-oxopyrimidin-4-yl]benzamide
SMILESO=C(Nc1ccn(C[C@@H]2[C@H](COCc3ccccc3)C2(F)F)c(=O)n1)c1ccccc1
InChIInChI=1S/C23H21F2N3O3/c24-23(25)18(19(23)15-31-14-16-7-3-1-4-8-16)13-28-12-11-20(27-22(28)30)26-21(29)17-9-5-2-6-10-17/h1-12,18-19H,13-15H2,(H,26,27,29,30)/t18-,19+/m1/s1
InChIKeyINPZRIZRVCTULV-MOPGFXCFSA-N
MW425.44 g/mol
LogP3.59
Rot. Bonds8

About N-[1-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 100998131) has the molecular formula C23H21F2N3O3 and a molecular weight of 425.44 g/mol. Its IUPAC name is N-[1-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID100998131
Molecular FormulaC23H21F2N3O3
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC NameN-[1-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]-2-oxopyrimidin-4-yl]benzamide
SMILESO=C(Nc1ccn(C[C@@H]2[C@H](COCc3ccccc3)C2(F)F)c(=O)n1)c1ccccc1
InChIInChI=1S/C23H21F2N3O3/c24-23(25)18(19(23)15-31-14-16-7-3-1-4-8-16)13-28-12-11-20(27-22(28)30)26-21(29)17-9-5-2-6-10-17/h1-12,18-19H,13-15H2,(H,26,27,29,30)/t18-,19+/m1/s1
InChIKeyINPZRIZRVCTULV-MOPGFXCFSA-N
XLogP3.59
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2R,3S,4R,5R)-4-benzyl-3-fluoro-4-hydroxy-3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 67439670
N-[1-[(2R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 102169154
diethyl 2-[(4-benzamido-2-oxopyrimidin-1-yl)methyl]propanedioate
CID 101233783
N-(2-oxo-1-trimethylsilylpyrimidin-4-yl)benzamide
CID 131851594
[(2S,3S,4R,5R)-4-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 20610781
[2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 170167606
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436
[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-bis[(4-methylbenzoyl)oxy]-5-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate
CID 11629259
[(2R,3R,4S,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-3-yl]methyl acetate
CID 11285222
[(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate
CID 20871291
N-[1-[(2R,4R,5R)-3,3-difluoro-4-methyl-5-propan-2-yloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 66804490
6-chloro-9-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]purin-2-amine
CID 100998128

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]-2-oxopyrimidin-4-yl]benzamide (CID 100998131) is N-[1-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]-2-oxopyrimidin-4-yl]benzamide is O=C(Nc1ccn(C[C@@H]2[C@H](COCc3ccccc3)C2(F)F)c(=O)n1)c1ccccc1.
What is the InChIKey of N-[1-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is INPZRIZRVCTULV-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H21F2N3O3/c24-23(25)18(19(23)15-31-14-16-7-3-1-4-8-16)13-28-12-11-20(27-22(28)30)26-21(29)17-9-5-2-6-10-17/h1-12,18-19H,13-15H2,(H,26,27,29,30)/t18-,19+/m1/s1.
What are the key properties of N-[1-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 425.44 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]methyl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 100998131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).