N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide

C22H32N6O — CID 126427116

IUPACN-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide
SMILESO=C(NC[C@H]1CCCN(CCc2ccccc2)C1)N1CCC(n2cnnc2)CC1
InChIInChI=1S/C22H32N6O/c29-22(27-13-9-21(10-14-27)28-17-24-25-18-28)23-15-20-7-4-11-26(16-20)12-8-19-5-2-1-3-6-19/h1-3,5-6,17-18,20-21H,4,7-16H2,(H,23,29)/t20-/m1/s1
InChIKeyRVXKKOUJOFHOKT-HXUWFJFHSA-N
MW396.54 g/mol
LogP2.58
Rot. Bonds6

About N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide

N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide (PubChem CID 126427116) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide
PubChem CID126427116
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC NameN-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide
SMILESO=C(NC[C@H]1CCCN(CCc2ccccc2)C1)N1CCC(n2cnnc2)CC1
InChIInChI=1S/C22H32N6O/c29-22(27-13-9-21(10-14-27)28-17-24-25-18-28)23-15-20-7-4-11-26(16-20)12-8-19-5-2-1-3-6-19/h1-3,5-6,17-18,20-21H,4,7-16H2,(H,23,29)/t20-/m1/s1
InChIKeyRVXKKOUJOFHOKT-HXUWFJFHSA-N
XLogP2.58
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]thiomorpholine-4-carboxamide
CID 126453520
4-ethyl-N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 126426505
3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide
CID 45249822
4-benzyl-N-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methyl]piperidine-1-carboxamide
CID 126433119
N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]ethanamine
CID 54794486
(2R,6R)-2,6-dimethyl-N-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]morpholine-4-carboxamide
CID 100844139
N-[(1-benzylpiperidin-3-yl)methyl]-3-methylpiperidine-1-carboxamide
CID 60597786
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-(2-phenylethyl)piperidine-1-carboxamide
CID 126449856
2-(methylamino)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 120704332
(4S)-N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4H-1,3-benzodioxine-4-carboxamide
CID 51709316
1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 95320670
(3R)-3-cyano-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]piperidine-1-carboxamide
CID 126454471

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide?
The IUPAC name of N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide (CID 126427116) is N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide is O=C(NC[C@H]1CCCN(CCc2ccccc2)C1)N1CCC(n2cnnc2)CC1.
What is the InChIKey of N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide?
The InChIKey is RVXKKOUJOFHOKT-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H32N6O/c29-22(27-13-9-21(10-14-27)28-17-24-25-18-28)23-15-20-7-4-11-26(16-20)12-8-19-5-2-1-3-6-19/h1-3,5-6,17-18,20-21H,4,7-16H2,(H,23,29)/t20-/m1/s1.
What are the key properties of N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide?
N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide has a molecular weight of 396.54 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 126427116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).