2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetonitrile

C26H30F3N5 — CID 118292419

IUPAC2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(CNC3CC3c3ccccc3)CC2)CN(c2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C26H30F3N5/c27-26(28,29)21-6-7-24(32-16-21)33-17-25(18-33,10-11-30)34-12-8-19(9-13-34)15-31-23-14-22(23)20-4-2-1-3-5-20/h1-7,16,19,22-23,31H,8-10,12-15,17-18H2
InChIKeyITMDMKOHSAXUAX-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.43
Rot. Bonds7

About 2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetonitrile

2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetonitrile (PubChem CID 118292419) has the molecular formula C26H30F3N5 and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetonitrile
PubChem CID118292419
Molecular FormulaC26H30F3N5
Molecular Weight469.56 g/mol
Exact Mass469.25
IUPAC Name2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(CNC3CC3c3ccccc3)CC2)CN(c2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C26H30F3N5/c27-26(28,29)21-6-7-24(32-16-21)33-17-25(18-33,10-11-30)34-12-8-19(9-13-34)15-31-23-14-22(23)20-4-2-1-3-5-20/h1-7,16,19,22-23,31H,8-10,12-15,17-18H2
InChIKeyITMDMKOHSAXUAX-UHFFFAOYSA-N
XLogP4.43
TPSA55.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetonitrile (CID 118292419) is 2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetonitrile is N#CCC1(N2CCC(CNC3CC3c3ccccc3)CC2)CN(c2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetonitrile?
The InChIKey is ITMDMKOHSAXUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5/c27-26(28,29)21-6-7-24(32-16-21)33-17-25(18-33,10-11-30)34-12-8-19(9-13-34)15-31-23-14-22(23)20-4-2-1-3-5-20/h1-7,16,19,22-23,31H,8-10,12-15,17-18H2.
What are the key properties of 2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetonitrile?
2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetonitrile has a molecular weight of 469.56 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118292419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).