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

C18H19F3N4O2 — CID 137049317

IUPAC2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=C(c1ccn(-c2nc3c(c(=O)[nH]2)CCC3)c1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C18H19F3N4O2/c19-18(20,21)12-5-8-24(9-6-12)16(27)11-4-7-25(10-11)17-22-14-3-1-2-13(14)15(26)23-17/h4,7,10,12H,1-3,5-6,8-9H2,(H,22,23,26)
InChIKeyNXMMGXKNKIACHZ-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.46
Rot. Bonds2

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

2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 137049317) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID137049317
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=C(c1ccn(-c2nc3c(c(=O)[nH]2)CCC3)c1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C18H19F3N4O2/c19-18(20,21)12-5-8-24(9-6-12)16(27)11-4-7-25(10-11)17-22-14-3-1-2-13(14)15(26)23-17/h4,7,10,12H,1-3,5-6,8-9H2,(H,22,23,26)
InChIKeyNXMMGXKNKIACHZ-UHFFFAOYSA-N
XLogP2.46
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 137049317) is 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is O=C(c1ccn(-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]pyrrol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is NXMMGXKNKIACHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c19-18(20,21)12-5-8-24(9-6-12)16(27)11-4-7-25(10-11)17-22-14-3-1-2-13(14)15(26)23-17/h4,7,10,12H,1-3,5-6,8-9H2,(H,22,23,26).
What are the key properties of 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 380.37 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrrol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 137049317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).