[5-[benzyl(methyl)amino]-4-methyl-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)piperidin-3-yl]pyrazol-1-yl]-(2-methylfuran-3-yl)methanone

C29H34F3N5O4 — CID 135305898

IUPAC[5-[benzyl(methyl)amino]-4-methyl-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)piperidin-3-yl]pyrazol-1-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)n1nc(C2CCCN(C(=O)N3CCOCC3)C2C(F)(F)F)c(C)c1N(C)Cc1ccccc1
InChIInChI=1S/C29H34F3N5O4/c1-19-24(23-10-7-12-36(25(23)29(30,31)32)28(39)35-13-16-40-17-14-35)33-37(27(38)22-11-15-41-20(22)2)26(19)34(3)18-21-8-5-4-6-9-21/h4-6,8-9,11,15,23,25H,7,10,12-14,16-18H2,1-3H3
InChIKeyUBUYVHHBXVGKNU-UHFFFAOYSA-N
MW573.62 g/mol
LogP4.98
Rot. Bonds5

About [5-[benzyl(methyl)amino]-4-methyl-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)piperidin-3-yl]pyrazol-1-yl]-(2-methylfuran-3-yl)methanone

[5-[benzyl(methyl)amino]-4-methyl-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)piperidin-3-yl]pyrazol-1-yl]-(2-methylfuran-3-yl)methanone (PubChem CID 135305898) has the molecular formula C29H34F3N5O4 and a molecular weight of 573.62 g/mol. Its IUPAC name is [5-[benzyl(methyl)amino]-4-methyl-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)piperidin-3-yl]pyrazol-1-yl]-(2-methylfuran-3-yl)methanone.

Molecular Properties

Compound Name[5-[benzyl(methyl)amino]-4-methyl-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)piperidin-3-yl]pyrazol-1-yl]-(2-methylfuran-3-yl)methanone
PubChem CID135305898
Molecular FormulaC29H34F3N5O4
Molecular Weight573.62 g/mol
Exact Mass573.26
IUPAC Name[5-[benzyl(methyl)amino]-4-methyl-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)piperidin-3-yl]pyrazol-1-yl]-(2-methylfuran-3-yl)methanone
SMILESCc1occc1C(=O)n1nc(C2CCCN(C(=O)N3CCOCC3)C2C(F)(F)F)c(C)c1N(C)Cc1ccccc1
InChIInChI=1S/C29H34F3N5O4/c1-19-24(23-10-7-12-36(25(23)29(30,31)32)28(39)35-13-16-40-17-14-35)33-37(27(38)22-11-15-41-20(22)2)26(19)34(3)18-21-8-5-4-6-9-21/h4-6,8-9,11,15,23,25H,7,10,12-14,16-18H2,1-3H3
InChIKeyUBUYVHHBXVGKNU-UHFFFAOYSA-N
XLogP4.98
TPSA84.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.62
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[benzyl(methyl)amino]-4-methyl-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)piperidin-3-yl]pyrazol-1-yl]-(2-methylfuran-3-yl)methanone?
The IUPAC name of [5-[benzyl(methyl)amino]-4-methyl-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)piperidin-3-yl]pyrazol-1-yl]-(2-methylfuran-3-yl)methanone (CID 135305898) is [5-[benzyl(methyl)amino]-4-methyl-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)piperidin-3-yl]pyrazol-1-yl]-(2-methylfuran-3-yl)methanone.
What is the SMILES notation for [5-[benzyl(methyl)amino]-4-methyl-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)piperidin-3-yl]pyrazol-1-yl]-(2-methylfuran-3-yl)methanone?
The canonical SMILES for [5-[benzyl(methyl)amino]-4-methyl-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)piperidin-3-yl]pyrazol-1-yl]-(2-methylfuran-3-yl)methanone is Cc1occc1C(=O)n1nc(C2CCCN(C(=O)N3CCOCC3)C2C(F)(F)F)c(C)c1N(C)Cc1ccccc1.
What is the InChIKey of [5-[benzyl(methyl)amino]-4-methyl-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)piperidin-3-yl]pyrazol-1-yl]-(2-methylfuran-3-yl)methanone?
The InChIKey is UBUYVHHBXVGKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O4/c1-19-24(23-10-7-12-36(25(23)29(30,31)32)28(39)35-13-16-40-17-14-35)33-37(27(38)22-11-15-41-20(22)2)26(19)34(3)18-21-8-5-4-6-9-21/h4-6,8-9,11,15,23,25H,7,10,12-14,16-18H2,1-3H3.
What are the key properties of [5-[benzyl(methyl)amino]-4-methyl-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)piperidin-3-yl]pyrazol-1-yl]-(2-methylfuran-3-yl)methanone?
[5-[benzyl(methyl)amino]-4-methyl-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)piperidin-3-yl]pyrazol-1-yl]-(2-methylfuran-3-yl)methanone has a molecular weight of 573.62 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[benzyl(methyl)amino]-4-methyl-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)piperidin-3-yl]pyrazol-1-yl]-(2-methylfuran-3-yl)methanone is sourced from PubChem (CID 135305898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).