(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide

C24H28ClF4N7O2 — CID 118116240

IUPAC(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCN(c2ncnc(N)c2F)C[C@H]1N1CCCC(Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C24H28ClF4N7O2/c1-34(2)22(37)16-5-7-35(21-19(26)20(30)31-12-32-21)11-18(16)36-6-3-4-17(23(36)38)33-15-9-13(24(27,28)29)8-14(25)10-15/h8-10,12,16-18,33H,3-7,11H2,1-2H3,(H2,30,31,32)/t16-,17?,18-/m1/s1
InChIKeyHZORXFULALBGQC-GVYDCBATSA-N
MW557.98 g/mol
LogP3.26
Rot. Bonds5

About (3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide

(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 118116240) has the molecular formula C24H28ClF4N7O2 and a molecular weight of 557.98 g/mol. Its IUPAC name is (3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID118116240
Molecular FormulaC24H28ClF4N7O2
Molecular Weight557.98 g/mol
Exact Mass557.19
IUPAC Name(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCN(c2ncnc(N)c2F)C[C@H]1N1CCCC(Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C24H28ClF4N7O2/c1-34(2)22(37)16-5-7-35(21-19(26)20(30)31-12-32-21)11-18(16)36-6-3-4-17(23(36)38)33-15-9-13(24(27,28)29)8-14(25)10-15/h8-10,12,16-18,33H,3-7,11H2,1-2H3,(H2,30,31,32)/t16-,17?,18-/m1/s1
InChIKeyHZORXFULALBGQC-GVYDCBATSA-N
XLogP3.26
TPSA107.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.98
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of (3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide (CID 118116240) is (3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for (3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for (3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide is CN(C)C(=O)[C@@H]1CCN(c2ncnc(N)c2F)C[C@H]1N1CCCC(Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of (3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is HZORXFULALBGQC-GVYDCBATSA-N. The full InChI is InChI=1S/C24H28ClF4N7O2/c1-34(2)22(37)16-5-7-35(21-19(26)20(30)31-12-32-21)11-18(16)36-6-3-4-17(23(36)38)33-15-9-13(24(27,28)29)8-14(25)10-15/h8-10,12,16-18,33H,3-7,11H2,1-2H3,(H2,30,31,32)/t16-,17?,18-/m1/s1.
What are the key properties of (3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide?
(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 557.98 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 118116240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).