2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide

C22H21ClF6N4O2S — CID 174176831

IUPAC2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
SMILESCC(C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C22H21ClF6N4O2S/c1-20(13-10-30-12-31-11-13,19(35)32-14-6-8-21(25,26)9-7-14)33(18(34)17(23)24)15-2-4-16(5-3-15)36-22(27,28)29/h2-5,10-12,14,17H,6-9H2,1H3,(H,32,35)/t17-,20?/m0/s1
InChIKeyFDQVELISBNYYDN-DIMJTDRSSA-N
MW554.94 g/mol
LogP5.57
Rot. Bonds7

About 2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide

2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide (PubChem CID 174176831) has the molecular formula C22H21ClF6N4O2S and a molecular weight of 554.94 g/mol. Its IUPAC name is 2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide.

Molecular Properties

Compound Name2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
PubChem CID174176831
Molecular FormulaC22H21ClF6N4O2S
Molecular Weight554.94 g/mol
Exact Mass554.10
IUPAC Name2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
SMILESCC(C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C22H21ClF6N4O2S/c1-20(13-10-30-12-31-11-13,19(35)32-14-6-8-21(25,26)9-7-14)33(18(34)17(23)24)15-2-4-16(5-3-15)36-22(27,28)29/h2-5,10-12,14,17H,6-9H2,1H3,(H,32,35)/t17-,20?/m0/s1
InChIKeyFDQVELISBNYYDN-DIMJTDRSSA-N
XLogP5.57
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.94
LogP ≤ 55.57
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

(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-[1-(trifluoromethyl)cyclopropyl]anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
CID 168511483
(2S)-2-[4-[chloro(difluoro)methoxy]-N-[(2R)-2-chloro-2-fluoroacetyl]anilino]-N-(oxan-4-yl)-2-pyrimidin-5-ylpropanamide
CID 168511507
CID 174072278
CID 174072278
(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(4S)-2,2-dimethyloxan-4-yl]-2-pyrimidin-5-ylpropanamide
CID 168511499
CID 174072314
CID 174072314
2-[N-(2-chloroacetyl)-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
CID 162533838
1-cyano-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyridin-3-ylpropan-2-yl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 156893675
N-(4-tert-butylphenyl)-N-[1-[(4,4-difluorocyclohexyl)amino]-1-oxo-2-pyrazin-2-ylpropan-2-yl]-4-methoxypyrrolidine-2-carboxamide
CID 156893071
(2R)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[(2S)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide
CID 174178039
(1S,2R,3S)-2-fluoro-N-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-N-[(2R)-1-(oxan-4-ylamino)-1-oxo-2-pyrimidin-5-ylpropan-2-yl]cyclopropane-1-carboxamide
CID 174178037
2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
CID 162533782
2-(4-tert-butyl-3-fluoro-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-(5-fluoro-3-pyridinyl)acetamide
CID 156893725

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide?
The IUPAC name of 2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide (CID 174176831) is 2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide.
What is the SMILES notation for 2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide?
The canonical SMILES for 2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide is CC(C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide?
The InChIKey is FDQVELISBNYYDN-DIMJTDRSSA-N. The full InChI is InChI=1S/C22H21ClF6N4O2S/c1-20(13-10-30-12-31-11-13,19(35)32-14-6-8-21(25,26)9-7-14)33(18(34)17(23)24)15-2-4-16(5-3-15)36-22(27,28)29/h2-5,10-12,14,17H,6-9H2,1H3,(H,32,35)/t17-,20?/m0/s1.
What are the key properties of 2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide?
2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide has a molecular weight of 554.94 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethylsulfanyl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide is sourced from PubChem (CID 174176831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).