N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide

C21H21ClF3N3O3 — CID 10837488

IUPACN-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCOc1cc(NC(=O)C(F)(F)F)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H21ClF3N3O3/c1-31-18-10-17(27-20(30)21(23,24)25)16(22)9-15(18)19(29)26-14-7-8-28(12-14)11-13-5-3-2-4-6-13/h2-6,9-10,14H,7-8,11-12H2,1H3,(H,26,29)(H,27,30)/t14-/m0/s1
InChIKeyDIEABLOXDOWYQT-AWEZNQCLSA-N
MW455.86 g/mol
LogP3.85
Rot. Bonds6

About N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide

N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 10837488) has the molecular formula C21H21ClF3N3O3 and a molecular weight of 455.86 g/mol. Its IUPAC name is N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

Compound NameN-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide
PubChem CID10837488
Molecular FormulaC21H21ClF3N3O3
Molecular Weight455.86 g/mol
Exact Mass455.12
IUPAC NameN-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCOc1cc(NC(=O)C(F)(F)F)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H21ClF3N3O3/c1-31-18-10-17(27-20(30)21(23,24)25)16(22)9-15(18)19(29)26-14-7-8-28(12-14)11-13-5-3-2-4-6-13/h2-6,9-10,14H,7-8,11-12H2,1H3,(H,26,29)(H,27,30)/t14-/m0/s1
InChIKeyDIEABLOXDOWYQT-AWEZNQCLSA-N
XLogP3.85
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.86
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
The IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide (CID 10837488) is N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide.
What is the SMILES notation for N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
The canonical SMILES for N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide is COc1cc(NC(=O)C(F)(F)F)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
The InChIKey is DIEABLOXDOWYQT-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21ClF3N3O3/c1-31-18-10-17(27-20(30)21(23,24)25)16(22)9-15(18)19(29)26-14-7-8-28(12-14)11-13-5-3-2-4-6-13/h2-6,9-10,14H,7-8,11-12H2,1H3,(H,26,29)(H,27,30)/t14-/m0/s1.
What are the key properties of N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide?
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 455.86 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 10837488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).