1-[2-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile

C22H27N5O2 — CID 121314147

IUPAC1-[2-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile
SMILESC[C@@H]1CC[C@@H](n2ncc(C(C)(C)O)n2)CN1C(=O)c1ccccc1C1(C#N)CC1
InChIInChI=1S/C22H27N5O2/c1-15-8-9-16(27-24-12-19(25-27)21(2,3)29)13-26(15)20(28)17-6-4-5-7-18(17)22(14-23)10-11-22/h4-7,12,15-16,29H,8-11,13H2,1-3H3/t15-,16-/m1/s1
InChIKeyADOJNJQEISDXDK-HZPDHXFCSA-N
MW393.49 g/mol
LogP2.93
Rot. Bonds4

About 1-[2-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile

1-[2-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 121314147) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[2-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile
PubChem CID121314147
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-[2-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile
SMILESC[C@@H]1CC[C@@H](n2ncc(C(C)(C)O)n2)CN1C(=O)c1ccccc1C1(C#N)CC1
InChIInChI=1S/C22H27N5O2/c1-15-8-9-16(27-24-12-19(25-27)21(2,3)29)13-26(15)20(28)17-6-4-5-7-18(17)22(14-23)10-11-22/h4-7,12,15-16,29H,8-11,13H2,1-3H3/t15-,16-/m1/s1
InChIKeyADOJNJQEISDXDK-HZPDHXFCSA-N
XLogP2.93
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[2-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile (CID 121314147) is 1-[2-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[2-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[2-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile is C[C@@H]1CC[C@@H](n2ncc(C(C)(C)O)n2)CN1C(=O)c1ccccc1C1(C#N)CC1.
What is the InChIKey of 1-[2-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is ADOJNJQEISDXDK-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-15-8-9-16(27-24-12-19(25-27)21(2,3)29)13-26(15)20(28)17-6-4-5-7-18(17)22(14-23)10-11-22/h4-7,12,15-16,29H,8-11,13H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of 1-[2-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile?
1-[2-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 393.49 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 121314147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).