(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide

C21H21ClF7N3O3S — CID 168511511

IUPAC(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide
SMILESC[C@](C(=O)NC1CCOCC1)(c1cncc(F)c1)N(C(=O)[C@H](F)Cl)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C21H21ClF7N3O3S/c1-21(13-10-14(23)12-30-11-13,20(34)31-15-6-8-35-9-7-15)32(19(33)18(22)24)16-2-4-17(5-3-16)36(25,26,27,28)29/h2-5,10-12,15,18H,6-9H2,1H3,(H,31,34)/t18-,21+/m0/s1
InChIKeyHMHWZUSCYDBMOB-GHTZIAJQSA-N
MW563.92 g/mol
LogP5.96
Rot. Bonds7

About (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide

(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide (PubChem CID 168511511) has the molecular formula C21H21ClF7N3O3S and a molecular weight of 563.92 g/mol. Its IUPAC name is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide
PubChem CID168511511
Molecular FormulaC21H21ClF7N3O3S
Molecular Weight563.92 g/mol
Exact Mass563.09
IUPAC Name(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide
SMILESC[C@](C(=O)NC1CCOCC1)(c1cncc(F)c1)N(C(=O)[C@H](F)Cl)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C21H21ClF7N3O3S/c1-21(13-10-14(23)12-30-11-13,20(34)31-15-6-8-35-9-7-15)32(19(33)18(22)24)16-2-4-17(5-3-16)36(25,26,27,28)29/h2-5,10-12,15,18H,6-9H2,1H3,(H,31,34)/t18-,21+/m0/s1
InChIKeyHMHWZUSCYDBMOB-GHTZIAJQSA-N
XLogP5.96
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.92
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide with MolForge

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Related Compounds

2-[(chloroacetyl)(4-fluorophenyl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 4380267
US11731944, Example 23b
CID 168511477
US11731944, Example 34a
CID 168511490
US11731944, Example 95a
CID 168511508
US11731944, Example 96a
CID 168511510
US11731944, Example 104a
CID 168511524
US11731944, Example 105a
CID 168511526
US11731944, Example 23a
CID 168511476
US11731944, Example 95b
CID 168511509
US11731944, Example 104b
CID 168511525
US11731944, Example 34b
CID 168511491
US11731944, Example 97b
CID 168511512

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide?
The IUPAC name of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide (CID 168511511) is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide.
What is the SMILES notation for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide?
The canonical SMILES for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide is C[C@](C(=O)NC1CCOCC1)(c1cncc(F)c1)N(C(=O)[C@H](F)Cl)c1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide?
The InChIKey is HMHWZUSCYDBMOB-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H21ClF7N3O3S/c1-21(13-10-14(23)12-30-11-13,20(34)31-15-6-8-35-9-7-15)32(19(33)18(22)24)16-2-4-17(5-3-16)36(25,26,27,28)29/h2-5,10-12,15,18H,6-9H2,1H3,(H,31,34)/t18-,21+/m0/s1.
What are the key properties of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide?
(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide has a molecular weight of 563.92 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-(5-fluoro-3-pyridinyl)-N-(oxan-4-yl)propanamide is sourced from PubChem (CID 168511511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).