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

C21H32F3N5O4 — CID 68625750

IUPAC[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid
SMILESCCc1nc2c(c(C(F)(F)F)n1)CCN(C(O)C[C@@H](CN1C[C@H](C)CCC1O)NC(=O)O)C2
InChIInChI=1S/C21H32F3N5O4/c1-3-16-26-15-11-28(7-6-14(15)19(27-16)21(22,23)24)18(31)8-13(25-20(32)33)10-29-9-12(2)4-5-17(29)30/h12-13,17-18,25,30-31H,3-11H2,1-2H3,(H,32,33)/t12-,13+,17?,18?/m1/s1
InChIKeyJHDXMUQNVXSVEH-AVCVVPASSA-N
MW475.51 g/mol
LogP1.81
Rot. Bonds7

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

[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid (PubChem CID 68625750) has the molecular formula C21H32F3N5O4 and a molecular weight of 475.51 g/mol. Its IUPAC name is [(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid
PubChem CID68625750
Molecular FormulaC21H32F3N5O4
Molecular Weight475.51 g/mol
Exact Mass475.24
IUPAC Name[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid
SMILESCCc1nc2c(c(C(F)(F)F)n1)CCN(C(O)C[C@@H](CN1C[C@H](C)CCC1O)NC(=O)O)C2
InChIInChI=1S/C21H32F3N5O4/c1-3-16-26-15-11-28(7-6-14(15)19(27-16)21(22,23)24)18(31)8-13(25-20(32)33)10-29-9-12(2)4-5-17(29)30/h12-13,17-18,25,30-31H,3-11H2,1-2H3,(H,32,33)/t12-,13+,17?,18?/m1/s1
InChIKeyJHDXMUQNVXSVEH-AVCVVPASSA-N
XLogP1.81
TPSA122.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid?
The IUPAC name of [(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid (CID 68625750) is [(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid is CCc1nc2c(c(C(F)(F)F)n1)CCN(C(O)C[C@@H](CN1C[C@H](C)CCC1O)NC(=O)O)C2.
What is the InChIKey of [(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid?
The InChIKey is JHDXMUQNVXSVEH-AVCVVPASSA-N. The full InChI is InChI=1S/C21H32F3N5O4/c1-3-16-26-15-11-28(7-6-14(15)19(27-16)21(22,23)24)18(31)8-13(25-20(32)33)10-29-9-12(2)4-5-17(29)30/h12-13,17-18,25,30-31H,3-11H2,1-2H3,(H,32,33)/t12-,13+,17?,18?/m1/s1.
What are the key properties of [(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid?
[(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid has a molecular weight of 475.51 g/mol, XLogP of 1.81, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 68625750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).