(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide

C21H21ClF8N4O2S — CID 168511475

About (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide

(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide (PubChem CID 168511475) has the molecular formula C21H21ClF8N4O2S and a molecular weight of 580.93 g/mol. Its IUPAC name is (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
• PubChem CID: 168511475
• Molecular Formula: C21H21ClF8N4O2S
• Molecular Weight: 580.93 g/mol
• Exact Mass: 580.09
• IUPAC Name: (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
• SMILES: C[C@@](C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(S(F)(F)(F)(F)F)cc1
• InChI: InChI=1S/C21H21ClF8N4O2S/c1-20(13-10-31-12-32-11-13,19(36)33-14-6-8-21(24,25)9-7-14)34(18(35)17(22)23)15-2-4-16(5-3-15)37(26,27,28,29)30/h2-5,10-12,14,17H,6-9H2,1H3,(H,33,36)/t17-,20-/m0/s1
• InChIKey: DIKIZHQOBAVYEB-PXNSSMCTSA-N
• XLogP: 6.61
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.93
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide?

The IUPAC name of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide (CID 168511475) is (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide.

What is the SMILES notation for (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide?

The canonical SMILES for (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide is C[C@@](C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(S(F)(F)(F)(F)F)cc1.

What is the InChIKey of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide?

The InChIKey is DIKIZHQOBAVYEB-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H21ClF8N4O2S/c1-20(13-10-31-12-32-11-13,19(36)33-14-6-8-21(24,25)9-7-14)34(18(35)17(22)23)15-2-4-16(5-3-15)37(26,27,28,29)30/h2-5,10-12,14,17H,6-9H2,1H3,(H,33,36)/t17-,20-/m0/s1.

What are the key properties of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide?

(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide has a molecular weight of 580.93 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide is sourced from PubChem (CID 168511475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).