2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C20H20F3N3O2 — CID 137129896

IUPAC2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=C(c1cccc(-c2nc3c(c(=O)[nH]2)CCC3)c1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C20H20F3N3O2/c21-20(22,23)14-7-9-26(10-8-14)19(28)13-4-1-3-12(11-13)17-24-16-6-2-5-15(16)18(27)25-17/h1,3-4,11,14H,2,5-10H2,(H,24,25,27)
InChIKeyYNVPMLAQWOPHRJ-UHFFFAOYSA-N
MW391.39 g/mol
LogP3.34
Rot. Bonds2

About 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 137129896) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID137129896
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=C(c1cccc(-c2nc3c(c(=O)[nH]2)CCC3)c1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C20H20F3N3O2/c21-20(22,23)14-7-9-26(10-8-14)19(28)13-4-1-3-12(11-13)17-24-16-6-2-5-15(16)18(27)25-17/h1,3-4,11,14H,2,5-10H2,(H,24,25,27)
InChIKeyYNVPMLAQWOPHRJ-UHFFFAOYSA-N
XLogP3.34
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 137129896) is 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is O=C(c1cccc(-c2nc3c(c(=O)[nH]2)CCC3)c1)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is YNVPMLAQWOPHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c21-20(22,23)14-7-9-26(10-8-14)19(28)13-4-1-3-12(11-13)17-24-16-6-2-5-15(16)18(27)25-17/h1,3-4,11,14H,2,5-10H2,(H,24,25,27).
What are the key properties of 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 391.39 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 137129896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).