(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide

C23H21ClF7N3O2S — CID 168511508

IUPAC(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide
SMILESC[C@](C(=O)NC1CCC(F)(F)CC1)(c1cncc(F)c1)N(C(=O)[C@H](F)Cl)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C23H21ClF7N3O2S/c1-21(13-10-14(25)12-32-11-13,20(36)33-15-6-8-22(27,28)9-7-15)34(19(35)18(24)26)16-2-4-17(5-3-16)37-23(29,30)31/h2-5,10-12,15,18H,6-9H2,1H3,(H,33,36)/t18-,21+/m0/s1
InChIKeyVDVAXQJRIPNICP-GHTZIAJQSA-N
MW571.95 g/mol
LogP6.31
Rot. Bonds7

About (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide

(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide (PubChem CID 168511508) has the molecular formula C23H21ClF7N3O2S and a molecular weight of 571.95 g/mol. Its IUPAC name is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide
PubChem CID168511508
Molecular FormulaC23H21ClF7N3O2S
Molecular Weight571.95 g/mol
Exact Mass571.09
IUPAC Name(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide
SMILESC[C@](C(=O)NC1CCC(F)(F)CC1)(c1cncc(F)c1)N(C(=O)[C@H](F)Cl)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C23H21ClF7N3O2S/c1-21(13-10-14(25)12-32-11-13,20(36)33-15-6-8-22(27,28)9-7-15)34(19(35)18(24)26)16-2-4-17(5-3-16)37-23(29,30)31/h2-5,10-12,15,18H,6-9H2,1H3,(H,33,36)/t18-,21+/m0/s1
InChIKeyVDVAXQJRIPNICP-GHTZIAJQSA-N
XLogP6.31
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.95
LogP ≤ 56.31
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-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide with MolForge

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Related Compounds

2-[(chloroacetyl)(4-fluorophenyl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 4380267
WO2021219089, INSCoV-558
CID 162533717
US11731944, Example 22a
CID 168511474
US11731944, Example 33a
CID 168511488
US11731944, Example 33b
CID 168511489
US11731944, Example 96a
CID 168511510
US11731944, Example 97a
CID 168511511
US11731944, Example 102a
CID 168511520
US11731944, Example 102b
CID 168511521
US11731944, Example 104a
CID 168511524
US11731944, Example 105a
CID 168511526
US11731944, Example 106a
CID 168511528

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide?
The IUPAC name of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide (CID 168511508) is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide.
What is the SMILES notation for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide?
The canonical SMILES for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide is C[C@](C(=O)NC1CCC(F)(F)CC1)(c1cncc(F)c1)N(C(=O)[C@H](F)Cl)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide?
The InChIKey is VDVAXQJRIPNICP-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H21ClF7N3O2S/c1-21(13-10-14(25)12-32-11-13,20(36)33-15-6-8-22(27,28)9-7-15)34(19(35)18(24)26)16-2-4-17(5-3-16)37-23(29,30)31/h2-5,10-12,15,18H,6-9H2,1H3,(H,33,36)/t18-,21+/m0/s1.
What are the key properties of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide?
(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide has a molecular weight of 571.95 g/mol, XLogP of 6.31, 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-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)propanamide is sourced from PubChem (CID 168511508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).