N-[5-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]-2,2-dimethylpropanamide

C24H22BrF3N4O2 — CID 122180051

IUPACN-[5-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(-c2ccc(NC(=O)Nc3cc(Br)cc(C(F)(F)F)c3)cc2)cn1
InChIInChI=1S/C24H22BrF3N4O2/c1-23(2,3)21(33)32-20-9-6-15(13-29-20)14-4-7-18(8-5-14)30-22(34)31-19-11-16(24(26,27)28)10-17(25)12-19/h4-13H,1-3H3,(H,29,32,33)(H2,30,31,34)
InChIKeyKVPIUBQBJWWWLO-UHFFFAOYSA-N
MW535.36 g/mol
LogP7.16
Rot. Bonds4

About N-[5-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]-2,2-dimethylpropanamide

N-[5-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]-2,2-dimethylpropanamide (PubChem CID 122180051) has the molecular formula C24H22BrF3N4O2 and a molecular weight of 535.36 g/mol. Its IUPAC name is N-[5-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]-2,2-dimethylpropanamide
PubChem CID122180051
Molecular FormulaC24H22BrF3N4O2
Molecular Weight535.36 g/mol
Exact Mass534.09
IUPAC NameN-[5-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(-c2ccc(NC(=O)Nc3cc(Br)cc(C(F)(F)F)c3)cc2)cn1
InChIInChI=1S/C24H22BrF3N4O2/c1-23(2,3)21(33)32-20-9-6-15(13-29-20)14-4-7-18(8-5-14)30-22(34)31-19-11-16(24(26,27)28)10-17(25)12-19/h4-13H,1-3H3,(H,29,32,33)(H2,30,31,34)
InChIKeyKVPIUBQBJWWWLO-UHFFFAOYSA-N
XLogP7.16
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.36
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]-2,2-dimethylpropanamide (CID 122180051) is N-[5-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc(-c2ccc(NC(=O)Nc3cc(Br)cc(C(F)(F)F)c3)cc2)cn1.
What is the InChIKey of N-[5-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]-2,2-dimethylpropanamide?
The InChIKey is KVPIUBQBJWWWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF3N4O2/c1-23(2,3)21(33)32-20-9-6-15(13-29-20)14-4-7-18(8-5-14)30-22(34)31-19-11-16(24(26,27)28)10-17(25)12-19/h4-13H,1-3H3,(H,29,32,33)(H2,30,31,34).
What are the key properties of N-[5-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]-2,2-dimethylpropanamide?
N-[5-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]-2,2-dimethylpropanamide has a molecular weight of 535.36 g/mol, XLogP of 7.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridinyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 122180051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).