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

C23H22ClF6N3O2S — CID 168511524

IUPAC(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide
SMILESC[C@](C(=O)NC1CCC(F)(F)CC1)(c1cccnc1)N(C(=O)[C@H](F)Cl)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C23H22ClF6N3O2S/c1-21(14-3-2-12-31-13-14,20(35)32-15-8-10-22(26,27)11-9-15)33(19(34)18(24)25)16-4-6-17(7-5-16)36-23(28,29)30/h2-7,12-13,15,18H,8-11H2,1H3,(H,32,35)/t18-,21+/m0/s1
InChIKeyONVDHHYTNVQHGN-GHTZIAJQSA-N
MW553.96 g/mol
LogP6.17
Rot. Bonds7

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

(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide (PubChem CID 168511524) has the molecular formula C23H22ClF6N3O2S and a molecular weight of 553.96 g/mol. Its IUPAC name is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide
PubChem CID168511524
Molecular FormulaC23H22ClF6N3O2S
Molecular Weight553.96 g/mol
Exact Mass553.10
IUPAC Name(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide
SMILESC[C@](C(=O)NC1CCC(F)(F)CC1)(c1cccnc1)N(C(=O)[C@H](F)Cl)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C23H22ClF6N3O2S/c1-21(14-3-2-12-31-13-14,20(35)32-15-8-10-22(26,27)11-9-15)33(19(34)18(24)25)16-4-6-17(7-5-16)36-23(28,29)30/h2-7,12-13,15,18H,8-11H2,1H3,(H,32,35)/t18-,21+/m0/s1
InChIKeyONVDHHYTNVQHGN-GHTZIAJQSA-N
XLogP6.17
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.96
LogP ≤ 56.17
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-pyridin-3-ylpropanamide with MolForge

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Related Compounds

2-[(chloroacetyl)(4-fluorophenyl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 4380267
2-(N-(2-chloro-1-oxoethyl)-3,4-dimethylanilino)-N-cyclohexyl-2-(3-pyridinyl)acetamide
CID 4381125
WO2021219089, INSCoV-110A
CID 162533584
2-chloro-2,2-difluoro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide
CID 162396353
WO2021219089, INSCoV-110A (1)
CID 162371040
N-benzyl-2-(4-tert-butyl-N-(2-chloroacetyl)anilino)-2-pyridin-3-ylacetamide
CID 166631727
2-[cyclopropyl-[[3-(trifluoromethylsulfanyl)phenyl]methyl]amino]-N-methyl-N-(2-methylphenyl)-2-pyridin-3-ylacetamide
CID 168293097
WO2021219089, INSCoV-558
CID 162533717
US11731944, Example 22a
CID 168511474
US11731944, Example 33a
CID 168511488
US11731944, Example 33b
CID 168511489
US11731944, Example 95a
CID 168511508

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-pyridin-3-ylpropanamide?
The IUPAC name of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide (CID 168511524) is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide.
What is the SMILES notation for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide?
The canonical SMILES for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide is C[C@](C(=O)NC1CCC(F)(F)CC1)(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-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide?
The InChIKey is ONVDHHYTNVQHGN-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H22ClF6N3O2S/c1-21(14-3-2-12-31-13-14,20(35)32-15-8-10-22(26,27)11-9-15)33(19(34)18(24)25)16-4-6-17(7-5-16)36-23(28,29)30/h2-7,12-13,15,18H,8-11H2,1H3,(H,32,35)/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-pyridin-3-ylpropanamide?
(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyridin-3-ylpropanamide has a molecular weight of 553.96 g/mol, XLogP of 6.17, 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-pyridin-3-ylpropanamide is sourced from PubChem (CID 168511524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).