4-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]benzonitrile

C27H31N5 — CID 118292480

IUPAC4-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]benzonitrile
SMILESN#CCC1(N2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)CN(c2ccc(C#N)cc2)C1
InChIInChI=1S/C27H31N5/c28-13-12-27(19-31(20-27)24-8-6-21(17-29)7-9-24)32-14-10-22(11-15-32)18-30-26-16-25(26)23-4-2-1-3-5-23/h1-9,22,25-26,30H,10-12,14-16,18-20H2/t25-,26+/m0/s1
InChIKeyLDQZIOZDTIHCGW-IZZNHLLZSA-N
MW425.58 g/mol
LogP3.89
Rot. Bonds7

About 4-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]benzonitrile

4-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]benzonitrile (PubChem CID 118292480) has the molecular formula C27H31N5 and a molecular weight of 425.58 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]benzonitrile
PubChem CID118292480
Molecular FormulaC27H31N5
Molecular Weight425.58 g/mol
Exact Mass425.26
IUPAC Name4-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]benzonitrile
SMILESN#CCC1(N2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)CN(c2ccc(C#N)cc2)C1
InChIInChI=1S/C27H31N5/c28-13-12-27(19-31(20-27)24-8-6-21(17-29)7-9-24)32-14-10-22(11-15-32)18-30-26-16-25(26)23-4-2-1-3-5-23/h1-9,22,25-26,30H,10-12,14-16,18-20H2/t25-,26+/m0/s1
InChIKeyLDQZIOZDTIHCGW-IZZNHLLZSA-N
XLogP3.89
TPSA66.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]benzonitrile with MolForge

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Related Compounds

2-[1-benzyl-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 150748393
3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylic acid
CID 139450713
2-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile
CID 118292234
methyl 3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylate
CID 118292371
2-[1-(benzenesulfonyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile
CID 118292422
2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 147696699
2-[3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 118292326
2-[1-[4-[(2-phenylcyclopropyl)methyl]piperidin-1-yl]cyclobutyl]acetonitrile
CID 157415161
2-[1-(4-hydroxycyclohexanecarbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methylamino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 163633621
1-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]ethanone
CID 77144981
2-[1-(morpholine-4-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 149075238
2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(2-pyridin-2-ylacetyl)azetidin-3-yl]acetonitrile
CID 118297866

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]benzonitrile?
The IUPAC name of 4-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]benzonitrile (CID 118292480) is 4-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]benzonitrile is N#CCC1(N2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)CN(c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]benzonitrile?
The InChIKey is LDQZIOZDTIHCGW-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H31N5/c28-13-12-27(19-31(20-27)24-8-6-21(17-29)7-9-24)32-14-10-22(11-15-32)18-30-26-16-25(26)23-4-2-1-3-5-23/h1-9,22,25-26,30H,10-12,14-16,18-20H2/t25-,26+/m0/s1.
What are the key properties of 4-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]benzonitrile?
4-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]benzonitrile has a molecular weight of 425.58 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]benzonitrile is sourced from PubChem (CID 118292480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).