N-(2-chloro-4-pyridinyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide

C22H24ClF3N4O — CID 44546974

IUPACN-(2-chloro-4-pyridinyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccnc(Cl)c1)c1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H24ClF3N4O/c23-20-14-17(3-6-27-20)28-21(31)15-11-16(22(24,25)26)13-19(12-15)30-9-4-18(5-10-30)29-7-1-2-8-29/h3,6,11-14,18H,1-2,4-5,7-10H2,(H,27,28,31)
InChIKeyOYLOBSDRARDNCW-UHFFFAOYSA-N
MW452.91 g/mol
LogP5.07
Rot. Bonds4

About N-(2-chloro-4-pyridinyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide

N-(2-chloro-4-pyridinyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 44546974) has the molecular formula C22H24ClF3N4O and a molecular weight of 452.91 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2-chloro-4-pyridinyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID44546974
Molecular FormulaC22H24ClF3N4O
Molecular Weight452.91 g/mol
Exact Mass452.16
IUPAC NameN-(2-chloro-4-pyridinyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccnc(Cl)c1)c1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H24ClF3N4O/c23-20-14-17(3-6-27-20)28-21(31)15-11-16(22(24,25)26)13-19(12-15)30-9-4-18(5-10-30)29-7-1-2-8-29/h3,6,11-14,18H,1-2,4-5,7-10H2,(H,27,28,31)
InChIKeyOYLOBSDRARDNCW-UHFFFAOYSA-N
XLogP5.07
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.91
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(2-chloro-4-pyridinyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(2-chloro-4-pyridinyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide (CID 44546974) is N-(2-chloro-4-pyridinyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2-chloro-4-pyridinyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2-chloro-4-pyridinyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide is O=C(Nc1ccnc(Cl)c1)c1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of N-(2-chloro-4-pyridinyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is OYLOBSDRARDNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O/c23-20-14-17(3-6-27-20)28-21(31)15-11-16(22(24,25)26)13-19(12-15)30-9-4-18(5-10-30)29-7-1-2-8-29/h3,6,11-14,18H,1-2,4-5,7-10H2,(H,27,28,31).
What are the key properties of N-(2-chloro-4-pyridinyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide?
N-(2-chloro-4-pyridinyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 452.91 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-pyridinyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 44546974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).