[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 2-[cyclopropyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate

C27H27F3N4O3 — CID 172795002

IUPAC[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 2-[cyclopropyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate
SMILESO=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCCCC1N(Cc1ccncc1)C1CC1
InChIInChI=1S/C27H27F3N4O3/c28-27(29,30)20-4-11-24(32-17-20)36-22-7-9-23(10-8-22)37-26(35)33-16-2-1-3-25(33)34(21-5-6-21)18-19-12-14-31-15-13-19/h4,7-15,17,21,25H,1-3,5-6,16,18H2
InChIKeyQBTBKROYZWQHOI-UHFFFAOYSA-N
MW512.53 g/mol
LogP6.26
Rot. Bonds7

About [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 2-[cyclopropyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate

[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 2-[cyclopropyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate (PubChem CID 172795002) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 2-[cyclopropyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 2-[cyclopropyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate
PubChem CID172795002
Molecular FormulaC27H27F3N4O3
Molecular Weight512.53 g/mol
Exact Mass512.20
IUPAC Name[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 2-[cyclopropyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate
SMILESO=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCCCC1N(Cc1ccncc1)C1CC1
InChIInChI=1S/C27H27F3N4O3/c28-27(29,30)20-4-11-24(32-17-20)36-22-7-9-23(10-8-22)37-26(35)33-16-2-1-3-25(33)34(21-5-6-21)18-19-12-14-31-15-13-19/h4,7-15,17,21,25H,1-3,5-6,16,18H2
InChIKeyQBTBKROYZWQHOI-UHFFFAOYSA-N
XLogP6.26
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 2-[cyclopropyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate with MolForge

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Related Compounds

N-cyclopropyl-N-[(4-fluorophenyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24532499
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(hydroxymethyl)piperidine-1-carboxylate
CID 23636024
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate
CID 11385613
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]piperidine-1-carboxylate
CID 58674921
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate
CID 11225224
pyrrolidin-1-yl-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 78824899
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-butylpiperazine-1-carboxylate
CID 57455852
phenyl 4-(pyridin-2-ylmethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylate
CID 161399341
[1-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]piperidin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 171984960
6-[[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperazin-1-yl]methyl]pyridine-3-carboxylic acid
CID 11364096
(3S)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 124610315

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 2-[cyclopropyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate?
The IUPAC name of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 2-[cyclopropyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate (CID 172795002) is [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 2-[cyclopropyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 2-[cyclopropyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate?
The canonical SMILES for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 2-[cyclopropyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate is O=C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)N1CCCCC1N(Cc1ccncc1)C1CC1.
What is the InChIKey of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 2-[cyclopropyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate?
The InChIKey is QBTBKROYZWQHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c28-27(29,30)20-4-11-24(32-17-20)36-22-7-9-23(10-8-22)37-26(35)33-16-2-1-3-25(33)34(21-5-6-21)18-19-12-14-31-15-13-19/h4,7-15,17,21,25H,1-3,5-6,16,18H2.
What are the key properties of [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 2-[cyclopropyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate?
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 2-[cyclopropyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate has a molecular weight of 512.53 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 2-[cyclopropyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 172795002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).