ethane;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate

C28H30ClF3N4O3 — CID 143084010

IUPACethane;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate
SMILESCC.CC.COC(=O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc12
InChIInChI=1S/C24H18ClF3N4O3.2C2H6/c1-35-20(33)13-18-21(25)31-19(32-11-10-29-22(18)32)12-14-2-8-17(9-3-14)30-23(34)15-4-6-16(7-5-15)24(26,27)28;2*1-2/h2-11H,12-13H2,1H3,(H,30,34);2*1-2H3
InChIKeyZSGYOURZHBWRAG-UHFFFAOYSA-N
MW563.02 g/mol
LogP7.01
Rot. Bonds6

About ethane;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate

ethane;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate (PubChem CID 143084010) has the molecular formula C28H30ClF3N4O3 and a molecular weight of 563.02 g/mol. Its IUPAC name is ethane;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate
PubChem CID143084010
Molecular FormulaC28H30ClF3N4O3
Molecular Weight563.02 g/mol
Exact Mass562.20
IUPAC Nameethane;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate
SMILESCC.CC.COC(=O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc12
InChIInChI=1S/C24H18ClF3N4O3.2C2H6/c1-35-20(33)13-18-21(25)31-19(32-11-10-29-22(18)32)12-14-2-8-17(9-3-14)30-23(34)15-4-6-16(7-5-15)24(26,27)28;2*1-2/h2-11H,12-13H2,1H3,(H,30,34);2*1-2H3
InChIKeyZSGYOURZHBWRAG-UHFFFAOYSA-N
XLogP7.01
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.02
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 56929808
N-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methylphenyl]-3-chlorobenzamide
CID 145973734
4-chloro-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)benzamide
CID 884414
N-(2-isopropylimidazo[1,2-a]pyridin-6-yl)-4''-(trifluoromethyl)biphenyl-4-carboxamide
CID 11683259
N-(2-((dimethylamino)methyl)imidazo[1,2-a]pyridin-6-yl)-4''-(trifluoromethyl)biphenyl-4-carboxamide
CID 45267561
N-(2-((N-methylacetamido)methyl)imidazo[1,2-a]pyridin-6-yl)-4''-(trifluoromethyl)biphenyl-4-carboxamide
CID 45270139
N-(2-cyclopropyl-3-methylimidazo[1,2-a]pyridin-6-yl)-4-(2-(trifluoromethyl)pyrimidin-5-yl)benzamide
CID 45270157
N-(2-tert-butylimidazo[1,2-a]pyridin-6-yl)-4''-(trifluoromethyl)biphenyl-4-carboxamide
CID 45271907
N-(2-propylimidazo[1,2-a]pyridin-6-yl)-4''-(trifluoromethyl)biphenyl-4-carboxamide
CID 45271908
N-(2-methylimidazo[1,2-a]pyridin-6-yl)-4''-(trifluoromethyl)biphenyl-4-carboxamide
CID 45273703
4-[6-[(4-chloro-N-methylanilino)methyl]imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 90157519
US10087188, Example 133
CID 121455745

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate?
The IUPAC name of ethane;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate (CID 143084010) is ethane;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate.
What is the SMILES notation for ethane;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate?
The canonical SMILES for ethane;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate is CC.CC.COC(=O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc12.
What is the InChIKey of ethane;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate?
The InChIKey is ZSGYOURZHBWRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O3.2C2H6/c1-35-20(33)13-18-21(25)31-19(32-11-10-29-22(18)32)12-14-2-8-17(9-3-14)30-23(34)15-4-6-16(7-5-15)24(26,27)28;2*1-2/h2-11H,12-13H2,1H3,(H,30,34);2*1-2H3.
What are the key properties of ethane;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate?
ethane;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate has a molecular weight of 563.02 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[7-chloro-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate is sourced from PubChem (CID 143084010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).