(2R)-N-[(1S)-1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide

C25H27Cl2N5O2 — CID 70894480

IUPAC(2R)-N-[(1S)-1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
SMILESCc1nnc([C@H]2CCCN2C(=O)N[C@@H](C)C2Cc3cc(Cl)ccc3O2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H27Cl2N5O2/c1-15(23-13-18-12-20(27)9-10-22(18)34-23)28-25(33)31-11-3-4-21(31)24-30-29-16(2)32(24)14-17-5-7-19(26)8-6-17/h5-10,12,15,21,23H,3-4,11,13-14H2,1-2H3,(H,28,33)/t15-,21+,23?/m0/s1
InChIKeyHGZZDOMWMGIJFN-DNRBXSNLSA-N
MW500.43 g/mol
LogP5.18
Rot. Bonds5

About (2R)-N-[(1S)-1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide

(2R)-N-[(1S)-1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide (PubChem CID 70894480) has the molecular formula C25H27Cl2N5O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
PubChem CID70894480
Molecular FormulaC25H27Cl2N5O2
Molecular Weight500.43 g/mol
Exact Mass499.15
IUPAC Name(2R)-N-[(1S)-1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
SMILESCc1nnc([C@H]2CCCN2C(=O)N[C@@H](C)C2Cc3cc(Cl)ccc3O2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H27Cl2N5O2/c1-15(23-13-18-12-20(27)9-10-22(18)34-23)28-25(33)31-11-3-4-21(31)24-30-29-16(2)32(24)14-17-5-7-19(26)8-6-17/h5-10,12,15,21,23H,3-4,11,13-14H2,1-2H3,(H,28,33)/t15-,21+,23?/m0/s1
InChIKeyHGZZDOMWMGIJFN-DNRBXSNLSA-N
XLogP5.18
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.43
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(1S)-1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-[(1S)-1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide (CID 70894480) is (2R)-N-[(1S)-1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-[(1S)-1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide is Cc1nnc([C@H]2CCCN2C(=O)N[C@@H](C)C2Cc3cc(Cl)ccc3O2)n1Cc1ccc(Cl)cc1.
What is the InChIKey of (2R)-N-[(1S)-1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide?
The InChIKey is HGZZDOMWMGIJFN-DNRBXSNLSA-N. The full InChI is InChI=1S/C25H27Cl2N5O2/c1-15(23-13-18-12-20(27)9-10-22(18)34-23)28-25(33)31-11-3-4-21(31)24-30-29-16(2)32(24)14-17-5-7-19(26)8-6-17/h5-10,12,15,21,23H,3-4,11,13-14H2,1-2H3,(H,28,33)/t15-,21+,23?/m0/s1.
What are the key properties of (2R)-N-[(1S)-1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide?
(2R)-N-[(1S)-1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide has a molecular weight of 500.43 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 70894480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).