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QOXWAIMPYVSEEV-UHFFFAOYSA-N

C19H22F3N5O2 — CID 137049168

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(CC(F)(F)F)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C19H22F3N5O2/c1-11-14(17(29)26-7-5-12(6-8-26)9-19(20,21)22)10-23-27(11)18-24-15-4-2-3-13(15)16(28)25-18/h10,12H,2-9H2,1H3,(H,24,25,28)
InChIKeyQOXWAIMPYVSEEV-UHFFFAOYSA-N
MW409.41 g/mol
LogP2.56
Rot. Bonds3

About QOXWAIMPYVSEEV-UHFFFAOYSA-N

QOXWAIMPYVSEEV-UHFFFAOYSA-N (PubChem CID 137049168) has the molecular formula C19H22F3N5O2 and a molecular weight of 409.41 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound NameQOXWAIMPYVSEEV-UHFFFAOYSA-N
PubChem CID137049168
Molecular FormulaC19H22F3N5O2
Molecular Weight409.41 g/mol
Exact Mass409.17
IUPAC Name2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(CC(F)(F)F)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C19H22F3N5O2/c1-11-14(17(29)26-7-5-12(6-8-26)9-19(20,21)22)10-23-27(11)18-24-15-4-2-3-13(15)16(28)25-18/h10,12H,2-9H2,1H3,(H,24,25,28)
InChIKeyQOXWAIMPYVSEEV-UHFFFAOYSA-N
XLogP2.56
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of QOXWAIMPYVSEEV-UHFFFAOYSA-N?
The IUPAC name of QOXWAIMPYVSEEV-UHFFFAOYSA-N (CID 137049168) is 2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for QOXWAIMPYVSEEV-UHFFFAOYSA-N?
The canonical SMILES for QOXWAIMPYVSEEV-UHFFFAOYSA-N is Cc1c(C(=O)N2CCC(CC(F)(F)F)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of QOXWAIMPYVSEEV-UHFFFAOYSA-N?
The InChIKey is QOXWAIMPYVSEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O2/c1-11-14(17(29)26-7-5-12(6-8-26)9-19(20,21)22)10-23-27(11)18-24-15-4-2-3-13(15)16(28)25-18/h10,12H,2-9H2,1H3,(H,24,25,28).
What are the key properties of QOXWAIMPYVSEEV-UHFFFAOYSA-N?
QOXWAIMPYVSEEV-UHFFFAOYSA-N has a molecular weight of 409.41 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for QOXWAIMPYVSEEV-UHFFFAOYSA-N is sourced from PubChem (CID 137049168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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