(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide

C24H25Cl2N5O2 — CID 25254838

IUPAC(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide
SMILESO=C(NC1CCCOc2cccc(Cl)c21)N1CCC[C@@H]1c1ncnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H25Cl2N5O2/c25-17-10-8-16(9-11-17)14-31-23(27-15-28-31)20-6-2-12-30(20)24(32)29-19-5-3-13-33-21-7-1-4-18(26)22(19)21/h1,4,7-11,15,19-20H,2-3,5-6,12-14H2,(H,29,32)/t19?,20-/m1/s1
InChIKeyXHYOHIKRSPSRLA-GFOWMXPYSA-N
MW486.40 g/mol
LogP5.39
Rot. Bonds4

About (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide

(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide (PubChem CID 25254838) has the molecular formula C24H25Cl2N5O2 and a molecular weight of 486.40 g/mol. Its IUPAC name is (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide
PubChem CID25254838
Molecular FormulaC24H25Cl2N5O2
Molecular Weight486.40 g/mol
Exact Mass485.14
IUPAC Name(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide
SMILESO=C(NC1CCCOc2cccc(Cl)c21)N1CCC[C@@H]1c1ncnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H25Cl2N5O2/c25-17-10-8-16(9-11-17)14-31-23(27-15-28-31)20-6-2-12-30(20)24(32)29-19-5-3-13-33-21-7-1-4-18(26)22(19)21/h1,4,7-11,15,19-20H,2-3,5-6,12-14H2,(H,29,32)/t19?,20-/m1/s1
InChIKeyXHYOHIKRSPSRLA-GFOWMXPYSA-N
XLogP5.39
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.40
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 25252972
CID 25252972
CID 25254215
CID 25254215
CID 57650033
CID 57650033
CID 57650035
CID 57650035
CID 57650063
CID 57650063
CID 57650072
CID 57650072
CID 57650100
CID 57650100
CID 57650130
CID 57650130
CID 57650131
CID 57650131
CID 57650136
CID 57650136
CID 57650145
CID 57650145
CID 57650166
CID 57650166

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide (CID 25254838) is (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide is O=C(NC1CCCOc2cccc(Cl)c21)N1CCC[C@@H]1c1ncnn1Cc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide?
The InChIKey is XHYOHIKRSPSRLA-GFOWMXPYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O2/c25-17-10-8-16(9-11-17)14-31-23(27-15-28-31)20-6-2-12-30(20)24(32)29-19-5-3-13-33-21-7-1-4-18(26)22(19)21/h1,4,7-11,15,19-20H,2-3,5-6,12-14H2,(H,29,32)/t19?,20-/m1/s1.
What are the key properties of (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide?
(2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide has a molecular weight of 486.40 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 25254838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).