N-[(3S)-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride

C20H24ClF4N5O — CID 121332233

IUPACN-[(3S)-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
SMILESCCCc1cc(N2CC[C@H](NC(C)=O)C2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1.Cl
InChIInChI=1S/C20H23F4N5O.ClH/c1-3-4-13-10-18(29-8-7-15(11-29)25-12(2)30)28-19(26-13)27-14-5-6-17(21)16(9-14)20(22,23)24;/h5-6,9-10,15H,3-4,7-8,11H2,1-2H3,(H,25,30)(H,26,27,28);1H/t15-;/m0./s1
InChIKeyZOWCJXXMNFMJPU-RSAXXLAASA-N
MW461.89 g/mol
LogP4.47
Rot. Bonds6

About N-[(3S)-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride

N-[(3S)-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride (PubChem CID 121332233) has the molecular formula C20H24ClF4N5O and a molecular weight of 461.89 g/mol. Its IUPAC name is N-[(3S)-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S)-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
PubChem CID121332233
Molecular FormulaC20H24ClF4N5O
Molecular Weight461.89 g/mol
Exact Mass461.16
IUPAC NameN-[(3S)-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
SMILESCCCc1cc(N2CC[C@H](NC(C)=O)C2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1.Cl
InChIInChI=1S/C20H23F4N5O.ClH/c1-3-4-13-10-18(29-8-7-15(11-29)25-12(2)30)28-19(26-13)27-14-5-6-17(21)16(9-14)20(22,23)24;/h5-6,9-10,15H,3-4,7-8,11H2,1-2H3,(H,25,30)(H,26,27,28);1H/t15-;/m0./s1
InChIKeyZOWCJXXMNFMJPU-RSAXXLAASA-N
XLogP4.47
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.89
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
The IUPAC name of N-[(3S)-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride (CID 121332233) is N-[(3S)-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[(3S)-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
The canonical SMILES for N-[(3S)-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride is CCCc1cc(N2CC[C@H](NC(C)=O)C2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1.Cl.
What is the InChIKey of N-[(3S)-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
The InChIKey is ZOWCJXXMNFMJPU-RSAXXLAASA-N. The full InChI is InChI=1S/C20H23F4N5O.ClH/c1-3-4-13-10-18(29-8-7-15(11-29)25-12(2)30)28-19(26-13)27-14-5-6-17(21)16(9-14)20(22,23)24;/h5-6,9-10,15H,3-4,7-8,11H2,1-2H3,(H,25,30)(H,26,27,28);1H/t15-;/m0./s1.
What are the key properties of N-[(3S)-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
N-[(3S)-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride has a molecular weight of 461.89 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride is sourced from PubChem (CID 121332233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).