2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-N,N-dimethyl-1H-imidazole-5-carboxamide

C27H23ClF3N5O3 — CID 58674355

IUPAC2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-N,N-dimethyl-1H-imidazole-5-carboxamide
SMILESCN(C)C(=O)c1cnc(-c2cc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccn2)[nH]1
InChIInChI=1S/C27H23ClF3N5O3/c1-36(2)26(38)23-15-33-25(35-23)22-14-19(10-11-32-22)39-18-5-3-4-16(12-18)6-9-24(37)34-17-7-8-21(28)20(13-17)27(29,30)31/h3-5,7-8,10-15H,6,9H2,1-2H3,(H,33,35)(H,34,37)
InChIKeyBGADCTZNNLDQRO-UHFFFAOYSA-N
MW557.96 g/mol
LogP6.21
Rot. Bonds8

About 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-N,N-dimethyl-1H-imidazole-5-carboxamide

2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-N,N-dimethyl-1H-imidazole-5-carboxamide (PubChem CID 58674355) has the molecular formula C27H23ClF3N5O3 and a molecular weight of 557.96 g/mol. Its IUPAC name is 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-N,N-dimethyl-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-N,N-dimethyl-1H-imidazole-5-carboxamide
PubChem CID58674355
Molecular FormulaC27H23ClF3N5O3
Molecular Weight557.96 g/mol
Exact Mass557.14
IUPAC Name2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-N,N-dimethyl-1H-imidazole-5-carboxamide
SMILESCN(C)C(=O)c1cnc(-c2cc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccn2)[nH]1
InChIInChI=1S/C27H23ClF3N5O3/c1-36(2)26(38)23-15-33-25(35-23)22-14-19(10-11-32-22)39-18-5-3-4-16(12-18)6-9-24(37)34-17-7-8-21(28)20(13-17)27(29,30)31/h3-5,7-8,10-15H,6,9H2,1-2H3,(H,33,35)(H,34,37)
InChIKeyBGADCTZNNLDQRO-UHFFFAOYSA-N
XLogP6.21
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.96
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-N,N-dimethyl-1H-imidazole-5-carboxamide?
The IUPAC name of 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-N,N-dimethyl-1H-imidazole-5-carboxamide (CID 58674355) is 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-N,N-dimethyl-1H-imidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-N,N-dimethyl-1H-imidazole-5-carboxamide?
The canonical SMILES for 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-N,N-dimethyl-1H-imidazole-5-carboxamide is CN(C)C(=O)c1cnc(-c2cc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccn2)[nH]1.
What is the InChIKey of 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-N,N-dimethyl-1H-imidazole-5-carboxamide?
The InChIKey is BGADCTZNNLDQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N5O3/c1-36(2)26(38)23-15-33-25(35-23)22-14-19(10-11-32-22)39-18-5-3-4-16(12-18)6-9-24(37)34-17-7-8-21(28)20(13-17)27(29,30)31/h3-5,7-8,10-15H,6,9H2,1-2H3,(H,33,35)(H,34,37).
What are the key properties of 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-N,N-dimethyl-1H-imidazole-5-carboxamide?
2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-N,N-dimethyl-1H-imidazole-5-carboxamide has a molecular weight of 557.96 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-N,N-dimethyl-1H-imidazole-5-carboxamide is sourced from PubChem (CID 58674355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).