ethane;4-[1-[[3-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]imidazol-2-yl]-N-methylpyridine-2-carboxamide

C28H29F3N6O3 — CID 143262080

IUPACethane;4-[1-[[3-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]imidazol-2-yl]-N-methylpyridine-2-carboxamide
SMILESCC.CNC(=O)c1cc(-c2nccn2Cc2cccc(NC(=O)Nc3cc(C(F)(F)F)ccc3OC)c2)ccn1
InChIInChI=1S/C26H23F3N6O3.C2H6/c1-30-24(36)21-13-17(8-9-31-21)23-32-10-11-35(23)15-16-4-3-5-19(12-16)33-25(37)34-20-14-18(26(27,28)29)6-7-22(20)38-2;1-2/h3-14H,15H2,1-2H3,(H,30,36)(H2,33,34,37);1-2H3
InChIKeyLOEACGCQNOETIY-UHFFFAOYSA-N
MW554.57 g/mol
LogP6.05
Rot. Bonds7

About ethane;4-[1-[[3-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]imidazol-2-yl]-N-methylpyridine-2-carboxamide

ethane;4-[1-[[3-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]imidazol-2-yl]-N-methylpyridine-2-carboxamide (PubChem CID 143262080) has the molecular formula C28H29F3N6O3 and a molecular weight of 554.57 g/mol. Its IUPAC name is ethane;4-[1-[[3-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]imidazol-2-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Nameethane;4-[1-[[3-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]imidazol-2-yl]-N-methylpyridine-2-carboxamide
PubChem CID143262080
Molecular FormulaC28H29F3N6O3
Molecular Weight554.57 g/mol
Exact Mass554.23
IUPAC Nameethane;4-[1-[[3-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]imidazol-2-yl]-N-methylpyridine-2-carboxamide
SMILESCC.CNC(=O)c1cc(-c2nccn2Cc2cccc(NC(=O)Nc3cc(C(F)(F)F)ccc3OC)c2)ccn1
InChIInChI=1S/C26H23F3N6O3.C2H6/c1-30-24(36)21-13-17(8-9-31-21)23-32-10-11-35(23)15-16-4-3-5-19(12-16)33-25(37)34-20-14-18(26(27,28)29)6-7-22(20)38-2;1-2/h3-14H,15H2,1-2H3,(H,30,36)(H2,33,34,37);1-2H3
InChIKeyLOEACGCQNOETIY-UHFFFAOYSA-N
XLogP6.05
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[[2-(2-amino-4-pyridinyl)imidazol-1-yl]methyl]phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 11533136
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea
CID 11605154
N-methyl-4-[3-[[2-[2-(methylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 58919866
4-[2-fluoro-4-[[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044507
1-(5-chloro-2-phenoxyphenyl)-3-[3-[(2-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea
CID 11518884
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-pyridin-4-ylimidazol-1-yl)-2-(trifluoromethyl)phenyl]urea
CID 11511958
4-[4-[1-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044447
N-methyl-4-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143505922
7-[2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide
CID 11190042
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-[(3-methyl-4-pyridinyl)methyl]indol-4-yl]urea
CID 162541440
1-[1-[(2-amino-4-pyridinyl)methyl]-5-fluoroindol-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 11525724
N-methyl-4-[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]indol-1-yl]pyridine-2-carboxamide
CID 162649978

Frequently Asked Questions

What is the IUPAC name of ethane;4-[1-[[3-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]imidazol-2-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of ethane;4-[1-[[3-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]imidazol-2-yl]-N-methylpyridine-2-carboxamide (CID 143262080) is ethane;4-[1-[[3-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]imidazol-2-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for ethane;4-[1-[[3-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]imidazol-2-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for ethane;4-[1-[[3-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]imidazol-2-yl]-N-methylpyridine-2-carboxamide is CC.CNC(=O)c1cc(-c2nccn2Cc2cccc(NC(=O)Nc3cc(C(F)(F)F)ccc3OC)c2)ccn1.
What is the InChIKey of ethane;4-[1-[[3-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]imidazol-2-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is LOEACGCQNOETIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O3.C2H6/c1-30-24(36)21-13-17(8-9-31-21)23-32-10-11-35(23)15-16-4-3-5-19(12-16)33-25(37)34-20-14-18(26(27,28)29)6-7-22(20)38-2;1-2/h3-14H,15H2,1-2H3,(H,30,36)(H2,33,34,37);1-2H3.
What are the key properties of ethane;4-[1-[[3-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]imidazol-2-yl]-N-methylpyridine-2-carboxamide?
ethane;4-[1-[[3-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]imidazol-2-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 554.57 g/mol, XLogP of 6.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[1-[[3-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]imidazol-2-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 143262080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).