methyl 3-[[[(2S)-3-methylbutan-2-yl]-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate

C27H31F3N2O2 — CID 93117313

IUPACmethyl 3-[[[(2S)-3-methylbutan-2-yl]-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN(Cc2cccn2Cc2ccc(C(F)(F)F)cc2)[C@@H](C)C(C)C)c1
InChIInChI=1S/C27H31F3N2O2/c1-19(2)20(3)32(17-22-7-5-8-23(15-22)26(33)34-4)18-25-9-6-14-31(25)16-21-10-12-24(13-11-21)27(28,29)30/h5-15,19-20H,16-18H2,1-4H3/t20-/m0/s1
InChIKeyCPONKIKWFCMBNB-FQEVSTJZSA-N
MW472.55 g/mol
LogP6.39
Rot. Bonds9

About methyl 3-[[[(2S)-3-methylbutan-2-yl]-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate

methyl 3-[[[(2S)-3-methylbutan-2-yl]-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate (PubChem CID 93117313) has the molecular formula C27H31F3N2O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is methyl 3-[[[(2S)-3-methylbutan-2-yl]-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[(2S)-3-methylbutan-2-yl]-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate
PubChem CID93117313
Molecular FormulaC27H31F3N2O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Namemethyl 3-[[[(2S)-3-methylbutan-2-yl]-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN(Cc2cccn2Cc2ccc(C(F)(F)F)cc2)[C@@H](C)C(C)C)c1
InChIInChI=1S/C27H31F3N2O2/c1-19(2)20(3)32(17-22-7-5-8-23(15-22)26(33)34-4)18-25-9-6-14-31(25)16-21-10-12-24(13-11-21)27(28,29)30/h5-15,19-20H,16-18H2,1-4H3/t20-/m0/s1
InChIKeyCPONKIKWFCMBNB-FQEVSTJZSA-N
XLogP6.39
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[(2S)-3-methylbutan-2-yl]-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[[(2S)-3-methylbutan-2-yl]-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate (CID 93117313) is methyl 3-[[[(2S)-3-methylbutan-2-yl]-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[[(2S)-3-methylbutan-2-yl]-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[[(2S)-3-methylbutan-2-yl]-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate is COC(=O)c1cccc(CN(Cc2cccn2Cc2ccc(C(F)(F)F)cc2)[C@@H](C)C(C)C)c1.
What is the InChIKey of methyl 3-[[[(2S)-3-methylbutan-2-yl]-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate?
The InChIKey is CPONKIKWFCMBNB-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31F3N2O2/c1-19(2)20(3)32(17-22-7-5-8-23(15-22)26(33)34-4)18-25-9-6-14-31(25)16-21-10-12-24(13-11-21)27(28,29)30/h5-15,19-20H,16-18H2,1-4H3/t20-/m0/s1.
What are the key properties of methyl 3-[[[(2S)-3-methylbutan-2-yl]-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate?
methyl 3-[[[(2S)-3-methylbutan-2-yl]-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate has a molecular weight of 472.55 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[(2S)-3-methylbutan-2-yl]-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate is sourced from PubChem (CID 93117313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).