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

C20H30F3N5O4 — CID 68624375

IUPAC[(2S)-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]-4-[2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
SMILESCc1nc2c(c(C(F)(F)F)n1)CCN(C(O)C[C@@H](CN1C[C@H](C)CCC1O)NC(=O)O)C2
InChIInChI=1S/C20H30F3N5O4/c1-11-3-4-16(29)28(8-11)9-13(26-19(31)32)7-17(30)27-6-5-14-15(10-27)24-12(2)25-18(14)20(21,22)23/h11,13,16-17,26,29-30H,3-10H2,1-2H3,(H,31,32)/t11-,13+,16?,17?/m1/s1
InChIKeyLCPSGEYCRBXNNA-GXXNCORUSA-N
MW461.49 g/mol
LogP1.56
Rot. Bonds6

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

[(2S)-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]-4-[2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid (PubChem CID 68624375) has the molecular formula C20H30F3N5O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is [(2S)-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]-4-[2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]-4-[2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
PubChem CID68624375
Molecular FormulaC20H30F3N5O4
Molecular Weight461.49 g/mol
Exact Mass461.22
IUPAC Name[(2S)-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]-4-[2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
SMILESCc1nc2c(c(C(F)(F)F)n1)CCN(C(O)C[C@@H](CN1C[C@H](C)CCC1O)NC(=O)O)C2
InChIInChI=1S/C20H30F3N5O4/c1-11-3-4-16(29)28(8-11)9-13(26-19(31)32)7-17(30)27-6-5-14-15(10-27)24-12(2)25-18(14)20(21,22)23/h11,13,16-17,26,29-30H,3-10H2,1-2H3,(H,31,32)/t11-,13+,16?,17?/m1/s1
InChIKeyLCPSGEYCRBXNNA-GXXNCORUSA-N
XLogP1.56
TPSA122.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]-4-[2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?
The IUPAC name of [(2S)-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]-4-[2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid (CID 68624375) is [(2S)-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]-4-[2-methyl-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)-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]-4-[2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]-4-[2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid is Cc1nc2c(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-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]-4-[2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?
The InChIKey is LCPSGEYCRBXNNA-GXXNCORUSA-N. The full InChI is InChI=1S/C20H30F3N5O4/c1-11-3-4-16(29)28(8-11)9-13(26-19(31)32)7-17(30)27-6-5-14-15(10-27)24-12(2)25-18(14)20(21,22)23/h11,13,16-17,26,29-30H,3-10H2,1-2H3,(H,31,32)/t11-,13+,16?,17?/m1/s1.
What are the key properties of [(2S)-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]-4-[2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?
[(2S)-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]-4-[2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid has a molecular weight of 461.49 g/mol, XLogP of 1.56, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-hydroxy-1-[(5R)-2-hydroxy-5-methylpiperidin-1-yl]-4-[2-methyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 68624375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).