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

C21H26ClF4N5O — CID 121332069

IUPACN-[(3S)-1-[6-butyl-2-[4-fluoro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
SMILESCCCCc1cc(N2CC[C@H](NC(C)=O)C2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1.Cl
InChIInChI=1S/C21H25F4N5O.ClH/c1-3-4-5-14-11-19(30-9-8-16(12-30)26-13(2)31)29-20(27-14)28-15-6-7-18(22)17(10-15)21(23,24)25;/h6-7,10-11,16H,3-5,8-9,12H2,1-2H3,(H,26,31)(H,27,28,29);1H/t16-;/m0./s1
InChIKeyJJVGZPDMSPKKJS-NTISSMGPSA-N
MW475.92 g/mol
LogP4.86
Rot. Bonds7

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

N-[(3S)-1-[6-butyl-2-[4-fluoro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride (PubChem CID 121332069) has the molecular formula C21H26ClF4N5O and a molecular weight of 475.92 g/mol. Its IUPAC name is N-[(3S)-1-[6-butyl-2-[4-fluoro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S)-1-[6-butyl-2-[4-fluoro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
PubChem CID121332069
Molecular FormulaC21H26ClF4N5O
Molecular Weight475.92 g/mol
Exact Mass475.18
IUPAC NameN-[(3S)-1-[6-butyl-2-[4-fluoro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
SMILESCCCCc1cc(N2CC[C@H](NC(C)=O)C2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1.Cl
InChIInChI=1S/C21H25F4N5O.ClH/c1-3-4-5-14-11-19(30-9-8-16(12-30)26-13(2)31)29-20(27-14)28-15-6-7-18(22)17(10-15)21(23,24)25;/h6-7,10-11,16H,3-5,8-9,12H2,1-2H3,(H,26,31)(H,27,28,29);1H/t16-;/m0./s1
InChIKeyJJVGZPDMSPKKJS-NTISSMGPSA-N
XLogP4.86
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.92
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[6-butyl-2-[4-fluoro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
The IUPAC name of N-[(3S)-1-[6-butyl-2-[4-fluoro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride (CID 121332069) is N-[(3S)-1-[6-butyl-2-[4-fluoro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[(3S)-1-[6-butyl-2-[4-fluoro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
The canonical SMILES for N-[(3S)-1-[6-butyl-2-[4-fluoro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride is CCCCc1cc(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-[6-butyl-2-[4-fluoro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
The InChIKey is JJVGZPDMSPKKJS-NTISSMGPSA-N. The full InChI is InChI=1S/C21H25F4N5O.ClH/c1-3-4-5-14-11-19(30-9-8-16(12-30)26-13(2)31)29-20(27-14)28-15-6-7-18(22)17(10-15)21(23,24)25;/h6-7,10-11,16H,3-5,8-9,12H2,1-2H3,(H,26,31)(H,27,28,29);1H/t16-;/m0./s1.
What are the key properties of N-[(3S)-1-[6-butyl-2-[4-fluoro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
N-[(3S)-1-[6-butyl-2-[4-fluoro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride has a molecular weight of 475.92 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[6-butyl-2-[4-fluoro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride is sourced from PubChem (CID 121332069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).