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

C23H31F3N4O — CID 137455813

IUPAC(5-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
SMILESCC(C)N1CCCc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C23H31F3N4O/c1-15(2)30-11-5-8-20-18(14-30)21(28-27-20)22(31)29-12-9-16(10-13-29)17-6-3-4-7-19(17)23(24,25)26/h3-4,6-7,15-16,22,31H,5,8-14H2,1-2H3,(H,27,28)
InChIKeyNBMCYKXRMBQXMC-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.46
Rot. Bonds4

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

(5-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol (PubChem CID 137455813) has the molecular formula C23H31F3N4O and a molecular weight of 436.52 g/mol. Its IUPAC name is (5-propan-2-yl-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-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
PubChem CID137455813
Molecular FormulaC23H31F3N4O
Molecular Weight436.52 g/mol
Exact Mass436.24
IUPAC Name(5-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol
SMILESCC(C)N1CCCc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C23H31F3N4O/c1-15(2)30-11-5-8-20-18(14-30)21(28-27-20)22(31)29-12-9-16(10-13-29)17-6-3-4-7-19(17)23(24,25)26/h3-4,6-7,15-16,22,31H,5,8-14H2,1-2H3,(H,27,28)
InChIKeyNBMCYKXRMBQXMC-UHFFFAOYSA-N
XLogP4.46
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-propan-2-yl-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-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol (CID 137455813) is (5-propan-2-yl-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-propan-2-yl-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-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol is CC(C)N1CCCc2[nH]nc(C(O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.
What is the InChIKey of (5-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol?
The InChIKey is NBMCYKXRMBQXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N4O/c1-15(2)30-11-5-8-20-18(14-30)21(28-27-20)22(31)29-12-9-16(10-13-29)17-6-3-4-7-19(17)23(24,25)26/h3-4,6-7,15-16,22,31H,5,8-14H2,1-2H3,(H,27,28).
What are the key properties of (5-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanol?
(5-propan-2-yl-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 436.52 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-propan-2-yl-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 137455813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).