1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrrole-2-carboxamide

C24H16ClF4N3O2 — CID 69084252

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrrole-2-carboxamide
SMILESO=C(NCc1ccc(Oc2ccc(F)cc2)cc1)c1cccn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C24H16ClF4N3O2/c25-20-12-16(24(27,28)29)14-30-22(20)32-11-1-2-21(32)23(33)31-13-15-3-7-18(8-4-15)34-19-9-5-17(26)6-10-19/h1-12,14H,13H2,(H,31,33)
InChIKeyCEKKUCXDDYOYDO-UHFFFAOYSA-N
MW489.86 g/mol
LogP6.41
Rot. Bonds6

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrrole-2-carboxamide

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrrole-2-carboxamide (PubChem CID 69084252) has the molecular formula C24H16ClF4N3O2 and a molecular weight of 489.86 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrrole-2-carboxamide
PubChem CID69084252
Molecular FormulaC24H16ClF4N3O2
Molecular Weight489.86 g/mol
Exact Mass489.09
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrrole-2-carboxamide
SMILESO=C(NCc1ccc(Oc2ccc(F)cc2)cc1)c1cccn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C24H16ClF4N3O2/c25-20-12-16(24(27,28)29)14-30-22(20)32-11-1-2-21(32)23(33)31-13-15-3-7-18(8-4-15)34-19-9-5-17(26)6-10-19/h1-12,14H,13H2,(H,31,33)
InChIKeyCEKKUCXDDYOYDO-UHFFFAOYSA-N
XLogP6.41
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.86
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrrole-2-carboxamide?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrrole-2-carboxamide (CID 69084252) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrrole-2-carboxamide is O=C(NCc1ccc(Oc2ccc(F)cc2)cc1)c1cccn1-c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrrole-2-carboxamide?
The InChIKey is CEKKUCXDDYOYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF4N3O2/c25-20-12-16(24(27,28)29)14-30-22(20)32-11-1-2-21(32)23(33)31-13-15-3-7-18(8-4-15)34-19-9-5-17(26)6-10-19/h1-12,14H,13H2,(H,31,33).
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrrole-2-carboxamide?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrrole-2-carboxamide has a molecular weight of 489.86 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 69084252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).