2-[2-chloro-4-[1-(methylamino)-2-[1-prop-1-en-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2-chloro-4-[1-(methylamino)-2-[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid

C52H56Cl2F6N6O7 — CID 87954688

IUPAC2-[2-chloro-4-[1-(methylamino)-2-[1-prop-1-en-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2-chloro-4-[1-(methylamino)-2-[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid
SMILESC=C(C)n1nc(-c2ccc(OC(F)(F)F)cc2)cc1CC(NC)c1ccc(OC(C)(C)C(=O)O)c(Cl)c1.CCCn1nc(-c2ccc(C(F)(F)F)cc2)cc1CC(NC)c1ccc(OC(C)(C)C(=O)O)c(Cl)c1
InChIInChI=1S/C26H27ClF3N3O4.C26H29ClF3N3O3/c1-15(2)33-18(14-22(32-33)16-6-9-19(10-7-16)36-26(28,29)30)13-21(31-5)17-8-11-23(20(27)12-17)37-25(3,4)24(34)35;1-5-12-33-19(15-22(32-33)16-6-9-18(10-7-16)26(28,29)30)14-21(31-4)17-8-11-23(20(27)13-17)36-25(2,3)24(34)35/h6-12,14,21,31H,1,13H2,2-5H3,(H,34,35);6-11,13,15,21,31H,5,12,14H2,1-4H3,(H,34,35)
InChIKeyAVZXLHPKNTXFQZ-UHFFFAOYSA-N
MW1061.95 g/mol
LogP12.72
Rot. Bonds20

About 2-[2-chloro-4-[1-(methylamino)-2-[1-prop-1-en-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2-chloro-4-[1-(methylamino)-2-[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid

2-[2-chloro-4-[1-(methylamino)-2-[1-prop-1-en-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2-chloro-4-[1-(methylamino)-2-[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 87954688) has the molecular formula C52H56Cl2F6N6O7 and a molecular weight of 1061.95 g/mol. Its IUPAC name is 2-[2-chloro-4-[1-(methylamino)-2-[1-prop-1-en-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2-chloro-4-[1-(methylamino)-2-[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[1-(methylamino)-2-[1-prop-1-en-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2-chloro-4-[1-(methylamino)-2-[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID87954688
Molecular FormulaC52H56Cl2F6N6O7
Molecular Weight1061.95 g/mol
Exact Mass1060.35
IUPAC Name2-[2-chloro-4-[1-(methylamino)-2-[1-prop-1-en-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2-chloro-4-[1-(methylamino)-2-[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid
SMILESC=C(C)n1nc(-c2ccc(OC(F)(F)F)cc2)cc1CC(NC)c1ccc(OC(C)(C)C(=O)O)c(Cl)c1.CCCn1nc(-c2ccc(C(F)(F)F)cc2)cc1CC(NC)c1ccc(OC(C)(C)C(=O)O)c(Cl)c1
InChIInChI=1S/C26H27ClF3N3O4.C26H29ClF3N3O3/c1-15(2)33-18(14-22(32-33)16-6-9-19(10-7-16)36-26(28,29)30)13-21(31-5)17-8-11-23(20(27)12-17)37-25(3,4)24(34)35;1-5-12-33-19(15-22(32-33)16-6-9-18(10-7-16)26(28,29)30)14-21(31-4)17-8-11-23(20(27)13-17)36-25(2,3)24(34)35/h6-12,14,21,31H,1,13H2,2-5H3,(H,34,35);6-11,13,15,21,31H,5,12,14H2,1-4H3,(H,34,35)
InChIKeyAVZXLHPKNTXFQZ-UHFFFAOYSA-N
XLogP12.72
TPSA161.99 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.95
LogP ≤ 512.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[2-chloro-4-[1-(methylamino)-2-[1-prop-1-en-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2-chloro-4-[1-(methylamino)-2-[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

ethyl 2-[2-chloro-4-[1-(methylamino)-2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoate
CID 69141284
2-[2-chloro-4-[2-[2-[2-methyl-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-1-(prop-1-en-2-ylamino)ethyl]phenoxy]-2-methylpropanoic acid
CID 140516773
2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 58907019
ethyl 2-[2-chloro-4-[1-(methylamino)-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]phenoxy]-2-methylpropanoate;ethyl 2-[2-chloro-4-[1-(methylamino)-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethyl]phenoxy]-2-methylpropanoate
CID 87954839
2-[4-[[[1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 58906979
2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoic acid
CID 69141852
2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid
CID 52911588
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenoxy]propanoic acid
CID 46701272
2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 70356908
2-methyl-2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propoxy]phenoxy]propanoic acid
CID 10228377
3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10348747

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[1-(methylamino)-2-[1-prop-1-en-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2-chloro-4-[1-(methylamino)-2-[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-chloro-4-[1-(methylamino)-2-[1-prop-1-en-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2-chloro-4-[1-(methylamino)-2-[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid (CID 87954688) is 2-[2-chloro-4-[1-(methylamino)-2-[1-prop-1-en-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2-chloro-4-[1-(methylamino)-2-[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-chloro-4-[1-(methylamino)-2-[1-prop-1-en-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2-chloro-4-[1-(methylamino)-2-[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-chloro-4-[1-(methylamino)-2-[1-prop-1-en-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2-chloro-4-[1-(methylamino)-2-[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid is C=C(C)n1nc(-c2ccc(OC(F)(F)F)cc2)cc1CC(NC)c1ccc(OC(C)(C)C(=O)O)c(Cl)c1.CCCn1nc(-c2ccc(C(F)(F)F)cc2)cc1CC(NC)c1ccc(OC(C)(C)C(=O)O)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-[1-(methylamino)-2-[1-prop-1-en-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2-chloro-4-[1-(methylamino)-2-[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is AVZXLHPKNTXFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O4.C26H29ClF3N3O3/c1-15(2)33-18(14-22(32-33)16-6-9-19(10-7-16)36-26(28,29)30)13-21(31-5)17-8-11-23(20(27)12-17)37-25(3,4)24(34)35;1-5-12-33-19(15-22(32-33)16-6-9-18(10-7-16)26(28,29)30)14-21(31-4)17-8-11-23(20(27)13-17)36-25(2,3)24(34)35/h6-12,14,21,31H,1,13H2,2-5H3,(H,34,35);6-11,13,15,21,31H,5,12,14H2,1-4H3,(H,34,35).
What are the key properties of 2-[2-chloro-4-[1-(methylamino)-2-[1-prop-1-en-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2-chloro-4-[1-(methylamino)-2-[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid?
2-[2-chloro-4-[1-(methylamino)-2-[1-prop-1-en-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2-chloro-4-[1-(methylamino)-2-[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 1061.95 g/mol, XLogP of 12.72, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[1-(methylamino)-2-[1-prop-1-en-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2-chloro-4-[1-(methylamino)-2-[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 87954688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).