(2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-cycloheptylpyrrolidine-1-carboxamide

C22H30ClN5O — CID 53486842

IUPAC(2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-cycloheptylpyrrolidine-1-carboxamide
SMILESCc1nnc([C@H]2CCCN2C(=O)NC2CCCCCC2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H30ClN5O/c1-16-25-26-21(28(16)15-17-10-12-18(23)13-11-17)20-9-6-14-27(20)22(29)24-19-7-4-2-3-5-8-19/h10-13,19-20H,2-9,14-15H2,1H3,(H,24,29)/t20-/m1/s1
InChIKeyVSDKHXBXRFZBHT-HXUWFJFHSA-N
MW415.97 g/mol
LogP4.86
Rot. Bonds4

About (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-cycloheptylpyrrolidine-1-carboxamide

(2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-cycloheptylpyrrolidine-1-carboxamide (PubChem CID 53486842) has the molecular formula C22H30ClN5O and a molecular weight of 415.97 g/mol. Its IUPAC name is (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-cycloheptylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-cycloheptylpyrrolidine-1-carboxamide
PubChem CID53486842
Molecular FormulaC22H30ClN5O
Molecular Weight415.97 g/mol
Exact Mass415.21
IUPAC Name(2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-cycloheptylpyrrolidine-1-carboxamide
SMILESCc1nnc([C@H]2CCCN2C(=O)NC2CCCCCC2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H30ClN5O/c1-16-25-26-21(28(16)15-17-10-12-18(23)13-11-17)20-9-6-14-27(20)22(29)24-19-7-4-2-3-5-8-19/h10-13,19-20H,2-9,14-15H2,1H3,(H,24,29)/t20-/m1/s1
InChIKeyVSDKHXBXRFZBHT-HXUWFJFHSA-N
XLogP4.86
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-cycloheptylpyrrolidine-1-carboxamide?
The IUPAC name of (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-cycloheptylpyrrolidine-1-carboxamide (CID 53486842) is (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-cycloheptylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-cycloheptylpyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-cycloheptylpyrrolidine-1-carboxamide is Cc1nnc([C@H]2CCCN2C(=O)NC2CCCCCC2)n1Cc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-cycloheptylpyrrolidine-1-carboxamide?
The InChIKey is VSDKHXBXRFZBHT-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H30ClN5O/c1-16-25-26-21(28(16)15-17-10-12-18(23)13-11-17)20-9-6-14-27(20)22(29)24-19-7-4-2-3-5-8-19/h10-13,19-20H,2-9,14-15H2,1H3,(H,24,29)/t20-/m1/s1.
What are the key properties of (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-cycloheptylpyrrolidine-1-carboxamide?
(2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-cycloheptylpyrrolidine-1-carboxamide has a molecular weight of 415.97 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-cycloheptylpyrrolidine-1-carboxamide is sourced from PubChem (CID 53486842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).