4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide

C24H25ClF3N5O2 — CID 123677781

IUPAC4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide
SMILESCN(Cc1cc(C(F)(F)F)n[nH]1)C(=O)c1ccc(CC2CCC(C(O)c3ccc(Cl)nc3)N2)cc1
InChIInChI=1S/C24H25ClF3N5O2/c1-33(13-18-11-20(32-31-18)24(26,27)28)23(35)15-4-2-14(3-5-15)10-17-7-8-19(30-17)22(34)16-6-9-21(25)29-12-16/h2-6,9,11-12,17,19,22,30,34H,7-8,10,13H2,1H3,(H,31,32)
InChIKeyBHVQTKAXSOLUHI-UHFFFAOYSA-N
MW507.94 g/mol
LogP4.15
Rot. Bonds7

About 4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide

4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide (PubChem CID 123677781) has the molecular formula C24H25ClF3N5O2 and a molecular weight of 507.94 g/mol. Its IUPAC name is 4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide
PubChem CID123677781
Molecular FormulaC24H25ClF3N5O2
Molecular Weight507.94 g/mol
Exact Mass507.16
IUPAC Name4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide
SMILESCN(Cc1cc(C(F)(F)F)n[nH]1)C(=O)c1ccc(CC2CCC(C(O)c3ccc(Cl)nc3)N2)cc1
InChIInChI=1S/C24H25ClF3N5O2/c1-33(13-18-11-20(32-31-18)24(26,27)28)23(35)15-4-2-14(3-5-15)10-17-7-8-19(30-17)22(34)16-6-9-21(25)29-12-16/h2-6,9,11-12,17,19,22,30,34H,7-8,10,13H2,1H3,(H,31,32)
InChIKeyBHVQTKAXSOLUHI-UHFFFAOYSA-N
XLogP4.15
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.94
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide?
The IUPAC name of 4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide (CID 123677781) is 4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide.
What is the SMILES notation for 4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide?
The canonical SMILES for 4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide is CN(Cc1cc(C(F)(F)F)n[nH]1)C(=O)c1ccc(CC2CCC(C(O)c3ccc(Cl)nc3)N2)cc1.
What is the InChIKey of 4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide?
The InChIKey is BHVQTKAXSOLUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N5O2/c1-33(13-18-11-20(32-31-18)24(26,27)28)23(35)15-4-2-14(3-5-15)10-17-7-8-19(30-17)22(34)16-6-9-21(25)29-12-16/h2-6,9,11-12,17,19,22,30,34H,7-8,10,13H2,1H3,(H,31,32).
What are the key properties of 4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide?
4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide has a molecular weight of 507.94 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide is sourced from PubChem (CID 123677781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).