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

C22H32F5N5O4 — CID 68626011

IUPAC[(2S)-4-[2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxybutan-2-yl]carbamic acid
SMILESCC(C)(C)c1nc2c(c(C(F)(F)F)n1)CCN(C(O)C[C@@H](CN1CC(F)(F)CCC1O)NC(=O)O)C2
InChIInChI=1S/C22H32F5N5O4/c1-20(2,3)18-29-14-10-31(7-5-13(14)17(30-18)22(25,26)27)16(34)8-12(28-19(35)36)9-32-11-21(23,24)6-4-15(32)33/h12,15-16,28,33-34H,4-11H2,1-3H3,(H,35,36)/t12-,15?,16?/m0/s1
InChIKeyKDJHVWLNGGEZSV-JQRITLKVSA-N
MW525.52 g/mol
LogP2.55
Rot. Bonds6

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

[(2S)-4-[2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxybutan-2-yl]carbamic acid (PubChem CID 68626011) has the molecular formula C22H32F5N5O4 and a molecular weight of 525.52 g/mol. Its IUPAC name is [(2S)-4-[2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxybutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-4-[2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxybutan-2-yl]carbamic acid
PubChem CID68626011
Molecular FormulaC22H32F5N5O4
Molecular Weight525.52 g/mol
Exact Mass525.24
IUPAC Name[(2S)-4-[2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxybutan-2-yl]carbamic acid
SMILESCC(C)(C)c1nc2c(c(C(F)(F)F)n1)CCN(C(O)C[C@@H](CN1CC(F)(F)CCC1O)NC(=O)O)C2
InChIInChI=1S/C22H32F5N5O4/c1-20(2,3)18-29-14-10-31(7-5-13(14)17(30-18)22(25,26)27)16(34)8-12(28-19(35)36)9-32-11-21(23,24)6-4-15(32)33/h12,15-16,28,33-34H,4-11H2,1-3H3,(H,35,36)/t12-,15?,16?/m0/s1
InChIKeyKDJHVWLNGGEZSV-JQRITLKVSA-N
XLogP2.55
TPSA122.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.52
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxybutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-4-[2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxybutan-2-yl]carbamic acid (CID 68626011) is [(2S)-4-[2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxybutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-4-[2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxybutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-4-[2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxybutan-2-yl]carbamic acid is CC(C)(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)-4-[2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxybutan-2-yl]carbamic acid?
The InChIKey is KDJHVWLNGGEZSV-JQRITLKVSA-N. The full InChI is InChI=1S/C22H32F5N5O4/c1-20(2,3)18-29-14-10-31(7-5-13(14)17(30-18)22(25,26)27)16(34)8-12(28-19(35)36)9-32-11-21(23,24)6-4-15(32)33/h12,15-16,28,33-34H,4-11H2,1-3H3,(H,35,36)/t12-,15?,16?/m0/s1.
What are the key properties of [(2S)-4-[2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxybutan-2-yl]carbamic acid?
[(2S)-4-[2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxybutan-2-yl]carbamic acid has a molecular weight of 525.52 g/mol, XLogP of 2.55, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-hydroxypiperidin-1-yl)-4-hydroxybutan-2-yl]carbamic acid is sourced from PubChem (CID 68626011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).