1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl-ethylamino]-4-ethylpiperidine-1-carboxylate

C27H36F9N3O2 — CID 145401365

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl-ethylamino]-4-ethylpiperidine-1-carboxylate
SMILESCCN(Cc1ccc(C(F)(F)F)cc1N1CCCCCC1)C1(CC)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C27H36F9N3O2/c1-3-24(11-15-38(16-12-24)23(40)41-22(26(31,32)33)27(34,35)36)39(4-2)18-19-9-10-20(25(28,29)30)17-21(19)37-13-7-5-6-8-14-37/h9-10,17,22H,3-8,11-16,18H2,1-2H3
InChIKeyCULYNNVBTRYRDL-UHFFFAOYSA-N
MW605.59 g/mol
LogP7.78
Rot. Bonds7

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl-ethylamino]-4-ethylpiperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl-ethylamino]-4-ethylpiperidine-1-carboxylate (PubChem CID 145401365) has the molecular formula C27H36F9N3O2 and a molecular weight of 605.59 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl-ethylamino]-4-ethylpiperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl-ethylamino]-4-ethylpiperidine-1-carboxylate
PubChem CID145401365
Molecular FormulaC27H36F9N3O2
Molecular Weight605.59 g/mol
Exact Mass605.27
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl-ethylamino]-4-ethylpiperidine-1-carboxylate
SMILESCCN(Cc1ccc(C(F)(F)F)cc1N1CCCCCC1)C1(CC)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C27H36F9N3O2/c1-3-24(11-15-38(16-12-24)23(40)41-22(26(31,32)33)27(34,35)36)39(4-2)18-19-9-10-20(25(28,29)30)17-21(19)37-13-7-5-6-8-14-37/h9-10,17,22H,3-8,11-16,18H2,1-2H3
InChIKeyCULYNNVBTRYRDL-UHFFFAOYSA-N
XLogP7.78
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.59
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 4-ethyl-4-[ethyl-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 145401379
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;hydrochloride
CID 134522559
1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[[2-[4-[(2R)-pyrrolidine-2-carbonyl]oxypiperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 166643647
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[2-(2,2-dihydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 166719256
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 155921902
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;(E)-4-oxo-4-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]oxybut-2-enoic acid
CID 174235215
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-methylmorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 145401336
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 155070841
(2S)-1-[1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 138706628
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 122549668
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 155512542
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-formyloxymorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 155921900

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl-ethylamino]-4-ethylpiperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl-ethylamino]-4-ethylpiperidine-1-carboxylate (CID 145401365) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl-ethylamino]-4-ethylpiperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl-ethylamino]-4-ethylpiperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl-ethylamino]-4-ethylpiperidine-1-carboxylate is CCN(Cc1ccc(C(F)(F)F)cc1N1CCCCCC1)C1(CC)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl-ethylamino]-4-ethylpiperidine-1-carboxylate?
The InChIKey is CULYNNVBTRYRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F9N3O2/c1-3-24(11-15-38(16-12-24)23(40)41-22(26(31,32)33)27(34,35)36)39(4-2)18-19-9-10-20(25(28,29)30)17-21(19)37-13-7-5-6-8-14-37/h9-10,17,22H,3-8,11-16,18H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl-ethylamino]-4-ethylpiperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl-ethylamino]-4-ethylpiperidine-1-carboxylate has a molecular weight of 605.59 g/mol, XLogP of 7.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(azepan-1-yl)-4-(trifluoromethyl)phenyl]methyl-ethylamino]-4-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 145401365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).