(2S,4R)-4-[4-(cyclohexylmethyl)triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide;hydrochloride

C16H28ClN5O — CID 154891264

IUPAC(2S,4R)-4-[4-(cyclohexylmethyl)triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide;hydrochloride
SMILESCCNC(=O)[C@@H]1C[C@@H](n2cc(CC3CCCCC3)nn2)CN1.Cl
InChIInChI=1S/C16H27N5O.ClH/c1-2-17-16(22)15-9-14(10-18-15)21-11-13(19-20-21)8-12-6-4-3-5-7-12;/h11-12,14-15,18H,2-10H2,1H3,(H,17,22);1H/t14-,15+;/m1./s1
InChIKeyUKOLEOJTYZPAPS-LIOBNPLQSA-N
MW341.89 g/mol
LogP1.86
Rot. Bonds5

About (2S,4R)-4-[4-(cyclohexylmethyl)triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide;hydrochloride

(2S,4R)-4-[4-(cyclohexylmethyl)triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 154891264) has the molecular formula C16H28ClN5O and a molecular weight of 341.89 g/mol. Its IUPAC name is (2S,4R)-4-[4-(cyclohexylmethyl)triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-4-[4-(cyclohexylmethyl)triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID154891264
Molecular FormulaC16H28ClN5O
Molecular Weight341.89 g/mol
Exact Mass341.20
IUPAC Name(2S,4R)-4-[4-(cyclohexylmethyl)triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide;hydrochloride
SMILESCCNC(=O)[C@@H]1C[C@@H](n2cc(CC3CCCCC3)nn2)CN1.Cl
InChIInChI=1S/C16H27N5O.ClH/c1-2-17-16(22)15-9-14(10-18-15)21-11-13(19-20-21)8-12-6-4-3-5-7-12;/h11-12,14-15,18H,2-10H2,1H3,(H,17,22);1H/t14-,15+;/m1./s1
InChIKeyUKOLEOJTYZPAPS-LIOBNPLQSA-N
XLogP1.86
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.89
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-4-[4-[[cyclohexylmethylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
CID 56759626
(2S,4S)-4-(4-butyltriazol-1-yl)pyrrolidine-2-carboxylic acid
CID 56720914
(2S,4S)-N-ethyl-4-[4-[2-[(2-methylbenzoyl)amino]propan-2-yl]triazol-1-yl]pyrrolidine-2-carboxamide
CID 56759331
(2S,4R)-4-[4-[[3,3-dimethylbutanoyl(methyl)amino]methyl]triazol-1-yl]-N-propan-2-ylpyrrolidine-2-carboxamide;hydrochloride
CID 154890948
(2S,4S)-4-[4-[[(4-chlorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 154891471
(2S,4S)-4-[4-[[(2,5-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 154890785
(2S,4R)-4-[4-[[tert-butylcarbamoyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 154891919
(2S,4S)-4-[4-[[(2,4-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
CID 56758580
(2S,4R)-4-[4-[[(2,5-difluorophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
CID 56757799
(2S,4S)-4-(4-cyclopentyltriazol-1-yl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 154924751
(2S,4S)-N-methyl-4-[4-[[(4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 154891495
(2S,4R)-4-[4-[[(3-cyanophenyl)carbamoylamino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 154885070

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-(cyclohexylmethyl)triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4R)-4-[4-(cyclohexylmethyl)triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide;hydrochloride (CID 154891264) is (2S,4R)-4-[4-(cyclohexylmethyl)triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4R)-4-[4-(cyclohexylmethyl)triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4R)-4-[4-(cyclohexylmethyl)triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide;hydrochloride is CCNC(=O)[C@@H]1C[C@@H](n2cc(CC3CCCCC3)nn2)CN1.Cl.
What is the InChIKey of (2S,4R)-4-[4-(cyclohexylmethyl)triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is UKOLEOJTYZPAPS-LIOBNPLQSA-N. The full InChI is InChI=1S/C16H27N5O.ClH/c1-2-17-16(22)15-9-14(10-18-15)21-11-13(19-20-21)8-12-6-4-3-5-7-12;/h11-12,14-15,18H,2-10H2,1H3,(H,17,22);1H/t14-,15+;/m1./s1.
What are the key properties of (2S,4R)-4-[4-(cyclohexylmethyl)triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide;hydrochloride?
(2S,4R)-4-[4-(cyclohexylmethyl)triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 341.89 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-(cyclohexylmethyl)triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 154891264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).