[(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid

C21H30F5N5O4 — CID 68626142

IUPAC[(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
SMILESCC(C)c1nc2c(c(C(F)(F)F)n1)CCN(C(O)C[C@@H](CN1CC(F)(F)CCC1O)NC(=O)O)C2
InChIInChI=1S/C21H30F5N5O4/c1-11(2)18-28-14-9-30(6-4-13(14)17(29-18)21(24,25)26)16(33)7-12(27-19(34)35)8-31-10-20(22,23)5-3-15(31)32/h11-12,15-16,27,32-33H,3-10H2,1-2H3,(H,34,35)/t12-,15?,16?/m0/s1
InChIKeyRQRMLAMYVPTHLH-JQRITLKVSA-N
MW511.49 g/mol
LogP2.37
Rot. Bonds7

About [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid

[(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid (PubChem CID 68626142) has the molecular formula C21H30F5N5O4 and a molecular weight of 511.49 g/mol. Its IUPAC name is [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
PubChem CID68626142
Molecular FormulaC21H30F5N5O4
Molecular Weight511.49 g/mol
Exact Mass511.22
IUPAC Name[(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
SMILESCC(C)c1nc2c(c(C(F)(F)F)n1)CCN(C(O)C[C@@H](CN1CC(F)(F)CCC1O)NC(=O)O)C2
InChIInChI=1S/C21H30F5N5O4/c1-11(2)18-28-14-9-30(6-4-13(14)17(29-18)21(24,25)26)16(33)7-12(27-19(34)35)8-31-10-20(22,23)5-3-15(31)32/h11-12,15-16,27,32-33H,3-10H2,1-2H3,(H,34,35)/t12-,15?,16?/m0/s1
InChIKeyRQRMLAMYVPTHLH-JQRITLKVSA-N
XLogP2.37
TPSA122.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid (CID 68626142) is [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid is CC(C)c1nc2c(c(C(F)(F)F)n1)CCN(C(O)C[C@@H](CN1CC(F)(F)CCC1O)NC(=O)O)C2.
What is the InChIKey of [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?
The InChIKey is RQRMLAMYVPTHLH-JQRITLKVSA-N. The full InChI is InChI=1S/C21H30F5N5O4/c1-11(2)18-28-14-9-30(6-4-13(14)17(29-18)21(24,25)26)16(33)7-12(27-19(34)35)8-31-10-20(22,23)5-3-15(31)32/h11-12,15-16,27,32-33H,3-10H2,1-2H3,(H,34,35)/t12-,15?,16?/m0/s1.
What are the key properties of [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?
[(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid has a molecular weight of 511.49 g/mol, XLogP of 2.37, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxy-4-[2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 68626142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).