(4-pyrrolidin-1-ylpiperidin-1-yl)-[3-[4-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]phenyl]methanone

C26H27F3N6O2 — CID 59983022

IUPAC(4-pyrrolidin-1-ylpiperidin-1-yl)-[3-[4-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]phenyl]methanone
SMILESO=C(c1cccc(-c2ncnc(Nc3ccc(OC(F)(F)F)cc3)n2)c1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C26H27F3N6O2/c27-26(28,29)37-22-8-6-20(7-9-22)32-25-31-17-30-23(33-25)18-4-3-5-19(16-18)24(36)35-14-10-21(11-15-35)34-12-1-2-13-34/h3-9,16-17,21H,1-2,10-15H2,(H,30,31,32,33)
InChIKeyKOVGNPFIWIHPSN-UHFFFAOYSA-N
MW512.54 g/mol
LogP4.88
Rot. Bonds6

About (4-pyrrolidin-1-ylpiperidin-1-yl)-[3-[4-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]phenyl]methanone

(4-pyrrolidin-1-ylpiperidin-1-yl)-[3-[4-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]phenyl]methanone (PubChem CID 59983022) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is (4-pyrrolidin-1-ylpiperidin-1-yl)-[3-[4-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-pyrrolidin-1-ylpiperidin-1-yl)-[3-[4-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]phenyl]methanone
PubChem CID59983022
Molecular FormulaC26H27F3N6O2
Molecular Weight512.54 g/mol
Exact Mass512.21
IUPAC Name(4-pyrrolidin-1-ylpiperidin-1-yl)-[3-[4-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]phenyl]methanone
SMILESO=C(c1cccc(-c2ncnc(Nc3ccc(OC(F)(F)F)cc3)n2)c1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C26H27F3N6O2/c27-26(28,29)37-22-8-6-20(7-9-22)32-25-31-17-30-23(33-25)18-4-3-5-19(16-18)24(36)35-14-10-21(11-15-35)34-12-1-2-13-34/h3-9,16-17,21H,1-2,10-15H2,(H,30,31,32,33)
InChIKeyKOVGNPFIWIHPSN-UHFFFAOYSA-N
XLogP4.88
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

piperidin-1-yl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]methanone
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(3-methoxyphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
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(3-hydroxypyrrolidin-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone
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(5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone
CID 126745159
(4-fluorophenyl)-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]methanone
CID 10046202
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(3-fluorophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868479
[3-[[2-(4-methylphenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 20934164
N-(4-methoxyphenyl)-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidine-4-carboxamide
CID 42693373
[4-(3-fluorobenzoyl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 32522141
(1R,2S,4S,5S,6R)-5,6-dihydroxy-N-[2-[2-[4-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]piperazin-1-yl]ethoxy]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 118226281

Frequently Asked Questions

What is the IUPAC name of (4-pyrrolidin-1-ylpiperidin-1-yl)-[3-[4-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]phenyl]methanone?
The IUPAC name of (4-pyrrolidin-1-ylpiperidin-1-yl)-[3-[4-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]phenyl]methanone (CID 59983022) is (4-pyrrolidin-1-ylpiperidin-1-yl)-[3-[4-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]phenyl]methanone.
What is the SMILES notation for (4-pyrrolidin-1-ylpiperidin-1-yl)-[3-[4-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]phenyl]methanone?
The canonical SMILES for (4-pyrrolidin-1-ylpiperidin-1-yl)-[3-[4-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]phenyl]methanone is O=C(c1cccc(-c2ncnc(Nc3ccc(OC(F)(F)F)cc3)n2)c1)N1CCC(N2CCCC2)CC1.
What is the InChIKey of (4-pyrrolidin-1-ylpiperidin-1-yl)-[3-[4-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]phenyl]methanone?
The InChIKey is KOVGNPFIWIHPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c27-26(28,29)37-22-8-6-20(7-9-22)32-25-31-17-30-23(33-25)18-4-3-5-19(16-18)24(36)35-14-10-21(11-15-35)34-12-1-2-13-34/h3-9,16-17,21H,1-2,10-15H2,(H,30,31,32,33).
What are the key properties of (4-pyrrolidin-1-ylpiperidin-1-yl)-[3-[4-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]phenyl]methanone?
(4-pyrrolidin-1-ylpiperidin-1-yl)-[3-[4-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]phenyl]methanone has a molecular weight of 512.54 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrrolidin-1-ylpiperidin-1-yl)-[3-[4-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]phenyl]methanone is sourced from PubChem (CID 59983022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).