2-[N-(2-chloroacetyl)-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide

C24H24ClF2N5O3 — CID 162533838

IUPAC2-[N-(2-chloroacetyl)-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
SMILESCC(C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)CCl)c1ccc(-c2ccno2)cc1
InChIInChI=1S/C24H24ClF2N5O3/c1-23(17-13-28-15-29-14-17,22(34)31-18-6-9-24(26,27)10-7-18)32(21(33)12-25)19-4-2-16(3-5-19)20-8-11-30-35-20/h2-5,8,11,13-15,18H,6-7,9-10,12H2,1H3,(H,31,34)
InChIKeyIRSGNCIBPUYICK-UHFFFAOYSA-N
MW503.94 g/mol
LogP4.31
Rot. Bonds7

About 2-[N-(2-chloroacetyl)-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide

2-[N-(2-chloroacetyl)-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide (PubChem CID 162533838) has the molecular formula C24H24ClF2N5O3 and a molecular weight of 503.94 g/mol. Its IUPAC name is 2-[N-(2-chloroacetyl)-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide.

Molecular Properties

Compound Name2-[N-(2-chloroacetyl)-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
PubChem CID162533838
Molecular FormulaC24H24ClF2N5O3
Molecular Weight503.94 g/mol
Exact Mass503.15
IUPAC Name2-[N-(2-chloroacetyl)-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
SMILESCC(C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)CCl)c1ccc(-c2ccno2)cc1
InChIInChI=1S/C24H24ClF2N5O3/c1-23(17-13-28-15-29-14-17,22(34)31-18-6-9-24(26,27)10-7-18)32(21(33)12-25)19-4-2-16(3-5-19)20-8-11-30-35-20/h2-5,8,11,13-15,18H,6-7,9-10,12H2,1H3,(H,31,34)
InChIKeyIRSGNCIBPUYICK-UHFFFAOYSA-N
XLogP4.31
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.94
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
CID 168511483
2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
CID 174176831
CID 174072314
CID 174072314
2-(N-(2-chloroacetyl)-4-pyrimidin-4-ylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
CID 162533785
2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
CID 162533782
(2S)-2-[4-[chloro(difluoro)methoxy]-N-[(2R)-2-chloro-2-fluoroacetyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide
CID 168511507
CID 174072278
CID 174072278
(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(4S)-2,2-dimethyloxan-4-yl]-2-pyrimidin-5-ylpropanamide
CID 168511499
1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 156893675
N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyrazin-2-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide
CID 156893071
(2S)-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyrimidin-5-ylethyl]-N-[4-(1,3-oxazol-5-yl)phenyl]oxirane-2-carboxamide
CID 162533796
2-[(2-chloroacetyl)-[2-(3,5-difluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
CID 166816137

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-chloroacetyl)-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide?
The IUPAC name of 2-[N-(2-chloroacetyl)-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide (CID 162533838) is 2-[N-(2-chloroacetyl)-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide.
What is the SMILES notation for 2-[N-(2-chloroacetyl)-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide?
The canonical SMILES for 2-[N-(2-chloroacetyl)-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide is CC(C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)CCl)c1ccc(-c2ccno2)cc1.
What is the InChIKey of 2-[N-(2-chloroacetyl)-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide?
The InChIKey is IRSGNCIBPUYICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N5O3/c1-23(17-13-28-15-29-14-17,22(34)31-18-6-9-24(26,27)10-7-18)32(21(33)12-25)19-4-2-16(3-5-19)20-8-11-30-35-20/h2-5,8,11,13-15,18H,6-7,9-10,12H2,1H3,(H,31,34).
What are the key properties of 2-[N-(2-chloroacetyl)-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide?
2-[N-(2-chloroacetyl)-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide has a molecular weight of 503.94 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-chloroacetyl)-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide is sourced from PubChem (CID 162533838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).