(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(4S)-2,2-dimethyloxan-4-yl]-2-pyrimidin-5-ylpropanamide

C23H25ClF4N4O4 — CID 168511499

About (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(4S)-2,2-dimethyloxan-4-yl]-2-pyrimidin-5-ylpropanamide

(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(4S)-2,2-dimethyloxan-4-yl]-2-pyrimidin-5-ylpropanamide (PubChem CID 168511499) has the molecular formula C23H25ClF4N4O4 and a molecular weight of 532.92 g/mol. Its IUPAC name is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(4S)-2,2-dimethyloxan-4-yl]-2-pyrimidin-5-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(4S)-2,2-dimethyloxan-4-yl]-2-pyrimidin-5-ylpropanamide
• PubChem CID: 168511499
• Molecular Formula: C23H25ClF4N4O4
• Molecular Weight: 532.92 g/mol
• Exact Mass: 532.15
• IUPAC Name: (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(4S)-2,2-dimethyloxan-4-yl]-2-pyrimidin-5-ylpropanamide
• SMILES: CC1(C)C[C@@H](NC(=O)[C@@](C)(c2cncnc2)N(C(=O)[C@H](F)Cl)c2ccc(OC(F)(F)F)cc2)CCO1
• InChI: InChI=1S/C23H25ClF4N4O4/c1-21(2)10-15(8-9-35-21)31-20(34)22(3,14-11-29-13-30-12-14)32(19(33)18(24)25)16-4-6-17(7-5-16)36-23(26,27)28/h4-7,11-13,15,18H,8-10H2,1-3H3,(H,31,34)/t15-,18-,22+/m0/s1
• InChIKey: VUADFBYTSRLPLW-LZFQIVBZSA-N
• XLogP: 4.23
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.92
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(4S)-2,2-dimethyloxan-4-yl]-2-pyrimidin-5-ylpropanamide?

The IUPAC name of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(4S)-2,2-dimethyloxan-4-yl]-2-pyrimidin-5-ylpropanamide (CID 168511499) is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(4S)-2,2-dimethyloxan-4-yl]-2-pyrimidin-5-ylpropanamide.

What is the SMILES notation for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(4S)-2,2-dimethyloxan-4-yl]-2-pyrimidin-5-ylpropanamide?

The canonical SMILES for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(4S)-2,2-dimethyloxan-4-yl]-2-pyrimidin-5-ylpropanamide is CC1(C)C[C@@H](NC(=O)[C@@](C)(c2cncnc2)N(C(=O)[C@H](F)Cl)c2ccc(OC(F)(F)F)cc2)CCO1.

What is the InChIKey of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(4S)-2,2-dimethyloxan-4-yl]-2-pyrimidin-5-ylpropanamide?

The InChIKey is VUADFBYTSRLPLW-LZFQIVBZSA-N. The full InChI is InChI=1S/C23H25ClF4N4O4/c1-21(2)10-15(8-9-35-21)31-20(34)22(3,14-11-29-13-30-12-14)32(19(33)18(24)25)16-4-6-17(7-5-16)36-23(26,27)28/h4-7,11-13,15,18H,8-10H2,1-3H3,(H,31,34)/t15-,18-,22+/m0/s1.

What are the key properties of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(4S)-2,2-dimethyloxan-4-yl]-2-pyrimidin-5-ylpropanamide?

(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(4S)-2,2-dimethyloxan-4-yl]-2-pyrimidin-5-ylpropanamide has a molecular weight of 532.92 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(4S)-2,2-dimethyloxan-4-yl]-2-pyrimidin-5-ylpropanamide is sourced from PubChem (CID 168511499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).