4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide

C26H26ClN3O3 — CID 10623982

IUPAC4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
SMILESCOc1cc(NC(=O)c2ccccc2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C26H26ClN3O3/c1-33-24-15-23(29-25(31)19-10-6-3-7-11-19)22(27)14-21(24)26(32)28-20-12-13-30(17-20)16-18-8-4-2-5-9-18/h2-11,14-15,20H,12-13,16-17H2,1H3,(H,28,32)(H,29,31)/t20-/m0/s1
InChIKeyZLDLWKBRAOVFDO-FQEVSTJZSA-N
MW463.97 g/mol
LogP4.61
Rot. Bonds7

About 4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide

4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide (PubChem CID 10623982) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is 4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide.

Molecular Properties

Compound Name4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
PubChem CID10623982
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Name4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
SMILESCOc1cc(NC(=O)c2ccccc2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C26H26ClN3O3/c1-33-24-15-23(29-25(31)19-10-6-3-7-11-19)22(27)14-21(24)26(32)28-20-12-13-30(17-20)16-18-8-4-2-5-9-18/h2-11,14-15,20H,12-13,16-17H2,1H3,(H,28,32)(H,29,31)/t20-/m0/s1
InChIKeyZLDLWKBRAOVFDO-FQEVSTJZSA-N
XLogP4.61
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide?
The IUPAC name of 4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide (CID 10623982) is 4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide.
What is the SMILES notation for 4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide?
The canonical SMILES for 4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide is COc1cc(NC(=O)c2ccccc2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of 4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide?
The InChIKey is ZLDLWKBRAOVFDO-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-33-24-15-23(29-25(31)19-10-6-3-7-11-19)22(27)14-21(24)26(32)28-20-12-13-30(17-20)16-18-8-4-2-5-9-18/h2-11,14-15,20H,12-13,16-17H2,1H3,(H,28,32)(H,29,31)/t20-/m0/s1.
What are the key properties of 4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide?
4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide has a molecular weight of 463.97 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide is sourced from PubChem (CID 10623982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).