N-hydroxy-2-[7-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1,4-dihydropyrimidine-5-carboxamide

C18H21F3N6O2 — CID 88865618

IUPACN-hydroxy-2-[7-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1,4-dihydropyrimidine-5-carboxamide
SMILESO=C(NO)C1=CNC(N2CC3CC(C2)CN(c2cc(C(F)(F)F)ccn2)C3)=NC1
InChIInChI=1S/C18H21F3N6O2/c19-18(20,21)14-1-2-22-15(4-14)26-7-11-3-12(8-26)10-27(9-11)17-23-5-13(6-24-17)16(28)25-29/h1-2,4-5,11-12,29H,3,6-10H2,(H,23,24)(H,25,28)
InChIKeyUOWPAKJRYWMQOO-UHFFFAOYSA-N
MW410.40 g/mol
LogP1.21
Rot. Bonds2

About N-hydroxy-2-[7-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1,4-dihydropyrimidine-5-carboxamide

N-hydroxy-2-[7-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 88865618) has the molecular formula C18H21F3N6O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is N-hydroxy-2-[7-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[7-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1,4-dihydropyrimidine-5-carboxamide
PubChem CID88865618
Molecular FormulaC18H21F3N6O2
Molecular Weight410.40 g/mol
Exact Mass410.17
IUPAC NameN-hydroxy-2-[7-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1,4-dihydropyrimidine-5-carboxamide
SMILESO=C(NO)C1=CNC(N2CC3CC(C2)CN(c2cc(C(F)(F)F)ccn2)C3)=NC1
InChIInChI=1S/C18H21F3N6O2/c19-18(20,21)14-1-2-22-15(4-14)26-7-11-3-12(8-26)10-27(9-11)17-23-5-13(6-24-17)16(28)25-29/h1-2,4-5,11-12,29H,3,6-10H2,(H,23,24)(H,25,28)
InChIKeyUOWPAKJRYWMQOO-UHFFFAOYSA-N
XLogP1.21
TPSA93.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[7-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[7-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1,4-dihydropyrimidine-5-carboxamide (CID 88865618) is N-hydroxy-2-[7-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[7-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[7-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1,4-dihydropyrimidine-5-carboxamide is O=C(NO)C1=CNC(N2CC3CC(C2)CN(c2cc(C(F)(F)F)ccn2)C3)=NC1.
What is the InChIKey of N-hydroxy-2-[7-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is UOWPAKJRYWMQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O2/c19-18(20,21)14-1-2-22-15(4-14)26-7-11-3-12(8-26)10-27(9-11)17-23-5-13(6-24-17)16(28)25-29/h1-2,4-5,11-12,29H,3,6-10H2,(H,23,24)(H,25,28).
What are the key properties of N-hydroxy-2-[7-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1,4-dihydropyrimidine-5-carboxamide?
N-hydroxy-2-[7-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 410.40 g/mol, XLogP of 1.21, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[7-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 88865618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).