(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-5-ylacetamide

C22H18ClF7N4O2S — CID 171356333

IUPAC(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-5-ylacetamide
SMILESO=C(NCCc1cccc(F)c1)[C@@H](c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C22H18ClF7N4O2S/c23-20(25)22(36)34(17-4-6-18(7-5-17)37(26,27,28,29)30)19(15-11-31-13-32-12-15)21(35)33-9-8-14-2-1-3-16(24)10-14/h1-7,10-13,19-20H,8-9H2,(H,33,35)/t19-,20+/m1/s1
InChIKeyRJJPCRHOHYRIJX-UXHICEINSA-N
MW570.92 g/mol
LogP6.24
Rot. Bonds9

About (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-5-ylacetamide

(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-5-ylacetamide (PubChem CID 171356333) has the molecular formula C22H18ClF7N4O2S and a molecular weight of 570.92 g/mol. Its IUPAC name is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-5-ylacetamide.

Molecular Properties

Compound Name(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-5-ylacetamide
PubChem CID171356333
Molecular FormulaC22H18ClF7N4O2S
Molecular Weight570.92 g/mol
Exact Mass570.07
IUPAC Name(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-5-ylacetamide
SMILESO=C(NCCc1cccc(F)c1)[C@@H](c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C22H18ClF7N4O2S/c23-20(25)22(36)34(17-4-6-18(7-5-17)37(26,27,28,29)30)19(15-11-31-13-32-12-15)21(35)33-9-8-14-2-1-3-16(24)10-14/h1-7,10-13,19-20H,8-9H2,(H,33,35)/t19-,20+/m1/s1
InChIKeyRJJPCRHOHYRIJX-UXHICEINSA-N
XLogP6.24
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.92
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-5-ylacetamide?
The IUPAC name of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-5-ylacetamide (CID 171356333) is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-5-ylacetamide.
What is the SMILES notation for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-5-ylacetamide?
The canonical SMILES for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-5-ylacetamide is O=C(NCCc1cccc(F)c1)[C@@H](c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-5-ylacetamide?
The InChIKey is RJJPCRHOHYRIJX-UXHICEINSA-N. The full InChI is InChI=1S/C22H18ClF7N4O2S/c23-20(25)22(36)34(17-4-6-18(7-5-17)37(26,27,28,29)30)19(15-11-31-13-32-12-15)21(35)33-9-8-14-2-1-3-16(24)10-14/h1-7,10-13,19-20H,8-9H2,(H,33,35)/t19-,20+/m1/s1.
What are the key properties of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-5-ylacetamide?
(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-N-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-5-ylacetamide has a molecular weight of 570.92 g/mol, XLogP of 6.24, 9 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-(pentafluoro-λ6-sulfanyl)anilino]-N-[2-(3-fluorophenyl)ethyl]-2-pyrimidin-5-ylacetamide is sourced from PubChem (CID 171356333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).