methyl 1-[(3R,5S)-1-(1-ethylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate

C24H31F3N6O3 — CID 45238997

IUPACmethyl 1-[(3R,5S)-1-(1-ethylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCCN1CCC(N2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H31F3N6O3/c1-3-31-9-7-18(8-10-31)32-14-19(33-15-20(29-30-33)23(35)36-2)12-21(32)22(34)28-13-16-5-4-6-17(11-16)24(25,26)27/h4-6,11,15,18-19,21H,3,7-10,12-14H2,1-2H3,(H,28,34)/t19-,21+/m1/s1
InChIKeyZJJWDJMQIMCFMX-CTNGQTDRSA-N
MW508.55 g/mol
LogP2.50
Rot. Bonds7

About methyl 1-[(3R,5S)-1-(1-ethylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3R,5S)-1-(1-ethylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 45238997) has the molecular formula C24H31F3N6O3 and a molecular weight of 508.55 g/mol. Its IUPAC name is methyl 1-[(3R,5S)-1-(1-ethylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3R,5S)-1-(1-ethylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID45238997
Molecular FormulaC24H31F3N6O3
Molecular Weight508.55 g/mol
Exact Mass508.24
IUPAC Namemethyl 1-[(3R,5S)-1-(1-ethylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCCN1CCC(N2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H31F3N6O3/c1-3-31-9-7-18(8-10-31)32-14-19(33-15-20(29-30-33)23(35)36-2)12-21(32)22(34)28-13-16-5-4-6-17(11-16)24(25,26)27/h4-6,11,15,18-19,21H,3,7-10,12-14H2,1-2H3,(H,28,34)/t19-,21+/m1/s1
InChIKeyZJJWDJMQIMCFMX-CTNGQTDRSA-N
XLogP2.50
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3R,5S)-1-(1-ethylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3R,5S)-1-(1-ethylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate (CID 45238997) is methyl 1-[(3R,5S)-1-(1-ethylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3R,5S)-1-(1-ethylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3R,5S)-1-(1-ethylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate is CCN1CCC(N2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of methyl 1-[(3R,5S)-1-(1-ethylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is ZJJWDJMQIMCFMX-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H31F3N6O3/c1-3-31-9-7-18(8-10-31)32-14-19(33-15-20(29-30-33)23(35)36-2)12-21(32)22(34)28-13-16-5-4-6-17(11-16)24(25,26)27/h4-6,11,15,18-19,21H,3,7-10,12-14H2,1-2H3,(H,28,34)/t19-,21+/m1/s1.
What are the key properties of methyl 1-[(3R,5S)-1-(1-ethylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3R,5S)-1-(1-ethylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 508.55 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3R,5S)-1-(1-ethylpiperidin-4-yl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 45238997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).