[5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol

C23H31F3N4O2 — CID 137456592

IUPAC[5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
SMILESCOCCN1CCCc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C23H31F3N4O2/c1-32-14-13-29-10-4-7-20-18(15-29)21(28-27-20)22(31)30-11-8-16(9-12-30)17-5-2-3-6-19(17)23(24,25)26/h2-3,5-6,16,22,31H,4,7-15H2,1H3,(H,27,28)
InChIKeyGBZOQDOVJRCAIP-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.69
Rot. Bonds6

About [5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol

[5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol (PubChem CID 137456592) has the molecular formula C23H31F3N4O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is [5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol.

Molecular Properties

Compound Name[5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
PubChem CID137456592
Molecular FormulaC23H31F3N4O2
Molecular Weight452.52 g/mol
Exact Mass452.24
IUPAC Name[5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
SMILESCOCCN1CCCc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C23H31F3N4O2/c1-32-14-13-29-10-4-7-20-18(15-29)21(28-27-20)22(31)30-11-8-16(9-12-30)17-5-2-3-6-19(17)23(24,25)26/h2-3,5-6,16,22,31H,4,7-15H2,1H3,(H,27,28)
InChIKeyGBZOQDOVJRCAIP-UHFFFAOYSA-N
XLogP3.69
TPSA64.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol?
The IUPAC name of [5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol (CID 137456592) is [5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol.
What is the SMILES notation for [5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol?
The canonical SMILES for [5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol is COCCN1CCCc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.
What is the InChIKey of [5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol?
The InChIKey is GBZOQDOVJRCAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N4O2/c1-32-14-13-29-10-4-7-20-18(15-29)21(28-27-20)22(31)30-11-8-16(9-12-30)17-5-2-3-6-19(17)23(24,25)26/h2-3,5-6,16,22,31H,4,7-15H2,1H3,(H,27,28).
What are the key properties of [5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol?
[5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol has a molecular weight of 452.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methoxyethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol is sourced from PubChem (CID 137456592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).