(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(2R,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]-2-pyrimidin-5-ylpropanamide

C23H21ClF6N4O3 — CID 174177184

IUPAC(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(2R,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]-2-pyrimidin-5-ylpropanamide
SMILESC[C@@](C(=O)N[C@@H]1C[C@@H]2CC1CC2(F)F)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H21ClF6N4O3/c1-21(14-9-31-11-32-10-14,20(36)33-17-7-13-6-12(17)8-22(13,26)27)34(19(35)18(24)25)15-2-4-16(5-3-15)37-23(28,29)30/h2-5,9-13,17-18H,6-8H2,1H3,(H,33,36)/t12?,13-,17+,18-,21-/m0/s1
InChIKeyFMHBEWAOOKCSAX-LSYOJIMCSA-N
MW550.89 g/mol
LogP4.71
Rot. Bonds7

About (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(2R,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]-2-pyrimidin-5-ylpropanamide

(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(2R,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]-2-pyrimidin-5-ylpropanamide (PubChem CID 174177184) has the molecular formula C23H21ClF6N4O3 and a molecular weight of 550.89 g/mol. Its IUPAC name is (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(2R,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]-2-pyrimidin-5-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(2R,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]-2-pyrimidin-5-ylpropanamide
PubChem CID174177184
Molecular FormulaC23H21ClF6N4O3
Molecular Weight550.89 g/mol
Exact Mass550.12
IUPAC Name(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(2R,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]-2-pyrimidin-5-ylpropanamide
SMILESC[C@@](C(=O)N[C@@H]1C[C@@H]2CC1CC2(F)F)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H21ClF6N4O3/c1-21(14-9-31-11-32-10-14,20(36)33-17-7-13-6-12(17)8-22(13,26)27)34(19(35)18(24)25)15-2-4-16(5-3-15)37-23(28,29)30/h2-5,9-13,17-18H,6-8H2,1H3,(H,33,36)/t12?,13-,17+,18-,21-/m0/s1
InChIKeyFMHBEWAOOKCSAX-LSYOJIMCSA-N
XLogP4.71
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.89
LogP ≤ 54.71
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

(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(4S)-2,2-dimethyloxan-4-yl]-2-pyrimidin-5-ylpropanamide
CID 168511499
(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-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
2-[N-(2-chloroacetyl)-4-(1,2-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
CID 162533838
N-[(1R,2S,3R,5R)-2,3-dihydroxy-5-pyrimidin-5-ylcyclopentyl]-4-(trifluoromethoxy)benzamide
CID 71693967
ethyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate;2-methyl-1-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-ol
CID 11606544
2,2-dimethyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propanamide
CID 163352811
N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide
CID 160971562
ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536
2-[N-(2-chloro-2-fluoroacetyl)-4-(2-fluorocyclopropyl)oxyanilino]-N-[2-(3-fluorophenyl)cyclopropyl]-2-pyrimidin-5-ylacetamide
CID 166816140
N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide
CID 38545209

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(2R,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]-2-pyrimidin-5-ylpropanamide?
The IUPAC name of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(2R,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]-2-pyrimidin-5-ylpropanamide (CID 174177184) is (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(2R,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]-2-pyrimidin-5-ylpropanamide.
What is the SMILES notation for (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(2R,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]-2-pyrimidin-5-ylpropanamide?
The canonical SMILES for (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(2R,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]-2-pyrimidin-5-ylpropanamide is C[C@@](C(=O)N[C@@H]1C[C@@H]2CC1CC2(F)F)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(2R,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]-2-pyrimidin-5-ylpropanamide?
The InChIKey is FMHBEWAOOKCSAX-LSYOJIMCSA-N. The full InChI is InChI=1S/C23H21ClF6N4O3/c1-21(14-9-31-11-32-10-14,20(36)33-17-7-13-6-12(17)8-22(13,26)27)34(19(35)18(24)25)15-2-4-16(5-3-15)37-23(28,29)30/h2-5,9-13,17-18H,6-8H2,1H3,(H,33,36)/t12?,13-,17+,18-,21-/m0/s1.
What are the key properties of (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(2R,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]-2-pyrimidin-5-ylpropanamide?
(2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(2R,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]-2-pyrimidin-5-ylpropanamide has a molecular weight of 550.89 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(trifluoromethoxy)anilino]-N-[(2R,4S)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]-2-pyrimidin-5-ylpropanamide is sourced from PubChem (CID 174177184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).