(2R)-2-(N-(2-chloroacetyl)-4-phenylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide

C26H25ClF2N4O2 — CID 162533828

IUPAC(2R)-2-(N-(2-chloroacetyl)-4-phenylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
SMILESO=C(NC1CCC(F)(F)CC1)[C@@H](c1cncnc1)N(C(=O)CCl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H25ClF2N4O2/c27-14-23(34)33(22-8-6-19(7-9-22)18-4-2-1-3-5-18)24(20-15-30-17-31-16-20)25(35)32-21-10-12-26(28,29)13-11-21/h1-9,15-17,21,24H,10-14H2,(H,32,35)/t24-/m1/s1
InChIKeyLQFNXYIEMCPUPT-XMMPIXPASA-N
MW498.96 g/mol
LogP5.15
Rot. Bonds7

About (2R)-2-(N-(2-chloroacetyl)-4-phenylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide

(2R)-2-(N-(2-chloroacetyl)-4-phenylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide (PubChem CID 162533828) has the molecular formula C26H25ClF2N4O2 and a molecular weight of 498.96 g/mol. Its IUPAC name is (2R)-2-(N-(2-chloroacetyl)-4-phenylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide.

Molecular Properties

Compound Name(2R)-2-(N-(2-chloroacetyl)-4-phenylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
PubChem CID162533828
Molecular FormulaC26H25ClF2N4O2
Molecular Weight498.96 g/mol
Exact Mass498.16
IUPAC Name(2R)-2-(N-(2-chloroacetyl)-4-phenylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
SMILESO=C(NC1CCC(F)(F)CC1)[C@@H](c1cncnc1)N(C(=O)CCl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H25ClF2N4O2/c27-14-23(34)33(22-8-6-19(7-9-22)18-4-2-1-3-5-18)24(20-15-30-17-31-16-20)25(35)32-21-10-12-26(28,29)13-11-21/h1-9,15-17,21,24H,10-14H2,(H,32,35)/t24-/m1/s1
InChIKeyLQFNXYIEMCPUPT-XMMPIXPASA-N
XLogP5.15
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.96
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-{5-[4-(butanoylamino)phenyl]pyrimidin-2-yl}phenyl)butanamide
CID 1272696
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyridin-3-ylacetamide
CID 162396332
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 162396334
N-{(1R,2R)-2-[5-Chloro-2-(3-ethyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ylamino)-pyrimidin-4-ylamino]-cyclohexyl}-2,2,2-trifluoro-acetamide
CID 56663171
2-(2-(2-(2-((4-(Piperidin-2-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164588
2-(2-(2-(2-((4-((4-Methylpiperazin-1-yl)methyl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164911
2-[2-[2-[2-[4-(1-Acetylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 71209233
2-(2-(2-(2-((4-(4-Acetylpiperazin-1-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 71209337
2-chloro-2,2-difluoro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide
CID 162396353
1-Pyrimidin-2-yl-piperidine-4-carboxylic acid (4-cyclohexyl-phenyl)-amide
CID 647100
N-(2-Amino-4-methyl-pyrimidin-5-ylmethyl)-2-[3-(2,2-difluoro-2-phenyl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 44272674
2-(2-Fluoroanilino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-5-ylphenyl)ethanone
CID 71580777

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-(2-chloroacetyl)-4-phenylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
The IUPAC name of (2R)-2-(N-(2-chloroacetyl)-4-phenylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide (CID 162533828) is (2R)-2-(N-(2-chloroacetyl)-4-phenylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide.
What is the SMILES notation for (2R)-2-(N-(2-chloroacetyl)-4-phenylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
The canonical SMILES for (2R)-2-(N-(2-chloroacetyl)-4-phenylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide is O=C(NC1CCC(F)(F)CC1)[C@@H](c1cncnc1)N(C(=O)CCl)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2R)-2-(N-(2-chloroacetyl)-4-phenylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
The InChIKey is LQFNXYIEMCPUPT-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25ClF2N4O2/c27-14-23(34)33(22-8-6-19(7-9-22)18-4-2-1-3-5-18)24(20-15-30-17-31-16-20)25(35)32-21-10-12-26(28,29)13-11-21/h1-9,15-17,21,24H,10-14H2,(H,32,35)/t24-/m1/s1.
What are the key properties of (2R)-2-(N-(2-chloroacetyl)-4-phenylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
(2R)-2-(N-(2-chloroacetyl)-4-phenylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide has a molecular weight of 498.96 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(N-(2-chloroacetyl)-4-phenylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide is sourced from PubChem (CID 162533828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).