(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(oxan-4-yl)-2-pyridin-3-ylpropanamide

C22H22ClF4N3O3S — CID 168511526

IUPAC(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(oxan-4-yl)-2-pyridin-3-ylpropanamide
SMILESC[C@](C(=O)NC1CCOCC1)(c1cccnc1)N(C(=O)[C@H](F)Cl)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C22H22ClF4N3O3S/c1-21(14-3-2-10-28-13-14,20(32)29-15-8-11-33-12-9-15)30(19(31)18(23)24)16-4-6-17(7-5-16)34-22(25,26)27/h2-7,10,13,15,18H,8-9,11-12H2,1H3,(H,29,32)/t18-,21+/m0/s1
InChIKeyMNDIGDRBROCSJF-GHTZIAJQSA-N
MW519.95 g/mol
LogP4.77
Rot. Bonds7

About (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(oxan-4-yl)-2-pyridin-3-ylpropanamide

(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(oxan-4-yl)-2-pyridin-3-ylpropanamide (PubChem CID 168511526) has the molecular formula C22H22ClF4N3O3S and a molecular weight of 519.95 g/mol. Its IUPAC name is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(oxan-4-yl)-2-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(oxan-4-yl)-2-pyridin-3-ylpropanamide
PubChem CID168511526
Molecular FormulaC22H22ClF4N3O3S
Molecular Weight519.95 g/mol
Exact Mass519.10
IUPAC Name(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(oxan-4-yl)-2-pyridin-3-ylpropanamide
SMILESC[C@](C(=O)NC1CCOCC1)(c1cccnc1)N(C(=O)[C@H](F)Cl)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C22H22ClF4N3O3S/c1-21(14-3-2-10-28-13-14,20(32)29-15-8-11-33-12-9-15)30(19(31)18(23)24)16-4-6-17(7-5-16)34-22(25,26)27/h2-7,10,13,15,18H,8-9,11-12H2,1H3,(H,29,32)/t18-,21+/m0/s1
InChIKeyMNDIGDRBROCSJF-GHTZIAJQSA-N
XLogP4.77
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.95
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US11731944, Example 23b
CID 168511477
US11731944, Example 34a
CID 168511490
US11731944, Example 95a
CID 168511508
US11731944, Example 96a
CID 168511510
US11731944, Example 97a
CID 168511511
US11731944, Example 103a
CID 168511522
US11731944, Example 104a
CID 168511524
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-(trifluoromethylsulfanyl)anilino]-N-(oxan-4-yl)-2-pyridin-3-ylpropanamide?
The IUPAC name of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(oxan-4-yl)-2-pyridin-3-ylpropanamide (CID 168511526) is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(oxan-4-yl)-2-pyridin-3-ylpropanamide.
What is the SMILES notation for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(oxan-4-yl)-2-pyridin-3-ylpropanamide?
The canonical SMILES for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(oxan-4-yl)-2-pyridin-3-ylpropanamide is C[C@](C(=O)NC1CCOCC1)(c1cccnc1)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-(oxan-4-yl)-2-pyridin-3-ylpropanamide?
The InChIKey is MNDIGDRBROCSJF-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H22ClF4N3O3S/c1-21(14-3-2-10-28-13-14,20(32)29-15-8-11-33-12-9-15)30(19(31)18(23)24)16-4-6-17(7-5-16)34-22(25,26)27/h2-7,10,13,15,18H,8-9,11-12H2,1H3,(H,29,32)/t18-,21+/m0/s1.
What are the key properties of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(oxan-4-yl)-2-pyridin-3-ylpropanamide?
(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(oxan-4-yl)-2-pyridin-3-ylpropanamide has a molecular weight of 519.95 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(oxan-4-yl)-2-pyridin-3-ylpropanamide is sourced from PubChem (CID 168511526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).