3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-one

C29H29F3N4O4 — CID 177379916

IUPAC3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3ccc(OC(F)(F)F)cc3)c2=O)CC1)c1ccccc1
InChIInChI=1S/C29H29F3N4O4/c1-20(21-5-3-2-4-6-21)17-25(37)34-15-12-28(39,13-16-34)18-35-19-33-26-24(27(35)38)11-14-36(26)22-7-9-23(10-8-22)40-29(30,31)32/h2-11,14,19-20,39H,12-13,15-18H2,1H3/t20-/m1/s1
InChIKeyQCNGSBKUINYBOE-HXUWFJFHSA-N
MW554.57 g/mol
LogP4.63
Rot. Bonds7

About 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-one

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 177379916) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID177379916
Molecular FormulaC29H29F3N4O4
Molecular Weight554.57 g/mol
Exact Mass554.21
IUPAC Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3ccc(OC(F)(F)F)cc3)c2=O)CC1)c1ccccc1
InChIInChI=1S/C29H29F3N4O4/c1-20(21-5-3-2-4-6-21)17-25(37)34-15-12-28(39,13-16-34)18-35-19-33-26-24(27(35)38)11-14-36(26)22-7-9-23(10-8-22)40-29(30,31)32/h2-11,14,19-20,39H,12-13,15-18H2,1H3/t20-/m1/s1
InChIKeyQCNGSBKUINYBOE-HXUWFJFHSA-N
XLogP4.63
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-one (CID 177379916) is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3ccc(OC(F)(F)F)cc3)c2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is QCNGSBKUINYBOE-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H29F3N4O4/c1-20(21-5-3-2-4-6-21)17-25(37)34-15-12-28(39,13-16-34)18-35-19-33-26-24(27(35)38)11-14-36(26)22-7-9-23(10-8-22)40-29(30,31)32/h2-11,14,19-20,39H,12-13,15-18H2,1H3/t20-/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 554.57 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 177379916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).