3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid

C32H29F3N4O4 — CID 66586873

IUPAC3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(C(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C32H29F3N4O4/c1-3-39(4-2)25-11-12-27(38-30(41)21-8-6-9-23(16-21)31(42)43)26(18-25)28-17-22(13-14-36-28)29(40)37-19-20-7-5-10-24(15-20)32(33,34)35/h5-18H,3-4,19H2,1-2H3,(H,37,40)(H,38,41)(H,42,43)
InChIKeyOOARRODEQYLVLF-UHFFFAOYSA-N
MW590.60 g/mol
LogP6.49
Rot. Bonds10

About 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid

3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid (PubChem CID 66586873) has the molecular formula C32H29F3N4O4 and a molecular weight of 590.60 g/mol. Its IUPAC name is 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
PubChem CID66586873
Molecular FormulaC32H29F3N4O4
Molecular Weight590.60 g/mol
Exact Mass590.21
IUPAC Name3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(C(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C32H29F3N4O4/c1-3-39(4-2)25-11-12-27(38-30(41)21-8-6-9-23(16-21)31(42)43)26(18-25)28-17-22(13-14-36-28)29(40)37-19-20-7-5-10-24(15-20)32(33,34)35/h5-18H,3-4,19H2,1-2H3,(H,37,40)(H,38,41)(H,42,43)
InChIKeyOOARRODEQYLVLF-UHFFFAOYSA-N
XLogP6.49
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.60
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid (CID 66586873) is 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid is CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is OOARRODEQYLVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N4O4/c1-3-39(4-2)25-11-12-27(38-30(41)21-8-6-9-23(16-21)31(42)43)26(18-25)28-17-22(13-14-36-28)29(40)37-19-20-7-5-10-24(15-20)32(33,34)35/h5-18H,3-4,19H2,1-2H3,(H,37,40)(H,38,41)(H,42,43).
What are the key properties of 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?
3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 590.60 g/mol, XLogP of 6.49, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 66586873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).