2-[4-[[2-[[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-(5-methoxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid

C34H37F9N4O3 — CID 152520828

IUPAC2-[4-[[2-[[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-(5-methoxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
SMILESCCN(CC1CCC(CC(=O)O)CC1)c1ccc(C(F)(F)F)cc1CN(c1ncc(OC)cn1)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H37F9N4O3/c1-4-46(18-22-7-5-21(6-8-22)11-30(48)49)29-10-9-25(32(35,36)37)14-24(29)19-47(31-44-16-28(50-3)17-45-31)20(2)23-12-26(33(38,39)40)15-27(13-23)34(41,42)43/h9-10,12-17,20-22H,4-8,11,18-19H2,1-3H3,(H,48,49)/t20-,21?,22?/m0/s1
InChIKeyYHMGYSGWVOIOHL-HWELCPFYSA-N
MW720.68 g/mol
LogP9.42
Rot. Bonds12

About 2-[4-[[2-[[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-(5-methoxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid

2-[4-[[2-[[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-(5-methoxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid (PubChem CID 152520828) has the molecular formula C34H37F9N4O3 and a molecular weight of 720.68 g/mol. Its IUPAC name is 2-[4-[[2-[[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-(5-methoxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-(5-methoxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
PubChem CID152520828
Molecular FormulaC34H37F9N4O3
Molecular Weight720.68 g/mol
Exact Mass720.27
IUPAC Name2-[4-[[2-[[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-(5-methoxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
SMILESCCN(CC1CCC(CC(=O)O)CC1)c1ccc(C(F)(F)F)cc1CN(c1ncc(OC)cn1)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H37F9N4O3/c1-4-46(18-22-7-5-21(6-8-22)11-30(48)49)29-10-9-25(32(35,36)37)14-24(29)19-47(31-44-16-28(50-3)17-45-31)20(2)23-12-26(33(38,39)40)15-27(13-23)34(41,42)43/h9-10,12-17,20-22H,4-8,11,18-19H2,1-3H3,(H,48,49)/t20-,21?,22?/m0/s1
InChIKeyYHMGYSGWVOIOHL-HWELCPFYSA-N
XLogP9.42
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.68
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-[[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-(5-methoxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid with MolForge

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Related Compounds

N-[[2-[ethyl-[(4-ethylcyclohexyl)methyl]amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfanylethoxy)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine
CID 121300867
ethyl 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate
CID 86626788
3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine
CID 25013096
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
CID 59658007
ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[1-[2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]oxybutanoate
CID 87263161
2-[cyclopropylmethyl(ethyl)amino]-5-(trifluoromethyl)benzoic acid
CID 63940124
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethylsulfanyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride
CID 87141419
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
CID 25054716
N-[[2-[cyclopentylmethyl(ethyl)amino]-4-methylphenyl]methyl]-N-[1-(3,5-dimethylphenyl)ethyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
CID 70916755
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
CID 59658032
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
CID 59658026
2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxyanilino]methyl]-N-(cyclohexylmethyl)-N-ethyl-4-(trifluoromethoxy)aniline;carbonic acid;hydrochloride
CID 87792623

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-(5-methoxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[2-[[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-(5-methoxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid (CID 152520828) is 2-[4-[[2-[[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-(5-methoxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-(5-methoxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[2-[[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-(5-methoxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid is CCN(CC1CCC(CC(=O)O)CC1)c1ccc(C(F)(F)F)cc1CN(c1ncc(OC)cn1)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[[2-[[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-(5-methoxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid?
The InChIKey is YHMGYSGWVOIOHL-HWELCPFYSA-N. The full InChI is InChI=1S/C34H37F9N4O3/c1-4-46(18-22-7-5-21(6-8-22)11-30(48)49)29-10-9-25(32(35,36)37)14-24(29)19-47(31-44-16-28(50-3)17-45-31)20(2)23-12-26(33(38,39)40)15-27(13-23)34(41,42)43/h9-10,12-17,20-22H,4-8,11,18-19H2,1-3H3,(H,48,49)/t20-,21?,22?/m0/s1.
What are the key properties of 2-[4-[[2-[[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-(5-methoxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid?
2-[4-[[2-[[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-(5-methoxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid has a molecular weight of 720.68 g/mol, XLogP of 9.42, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-(5-methoxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 152520828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).