N-[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]cyclopropanecarboxamide

C21H26F6N2O2 — CID 58633833

IUPACN-[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]cyclopropanecarboxamide
SMILESC[C@@H](OC[C@@]1(C)CCC(NC(=O)C2CC2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H26F6N2O2/c1-12(14-7-15(20(22,23)24)9-16(8-14)21(25,26)27)31-11-19(2)6-5-17(10-28-19)29-18(30)13-3-4-13/h7-9,12-13,17,28H,3-6,10-11H2,1-2H3,(H,29,30)/t12-,17?,19-/m1/s1
InChIKeyNRAJIHHWOPFTBD-AZOXIEDXSA-N
MW452.44 g/mol
LogP4.84
Rot. Bonds6

About N-[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]cyclopropanecarboxamide

N-[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]cyclopropanecarboxamide (PubChem CID 58633833) has the molecular formula C21H26F6N2O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is N-[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]cyclopropanecarboxamide
PubChem CID58633833
Molecular FormulaC21H26F6N2O2
Molecular Weight452.44 g/mol
Exact Mass452.19
IUPAC NameN-[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]cyclopropanecarboxamide
SMILESC[C@@H](OC[C@@]1(C)CCC(NC(=O)C2CC2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H26F6N2O2/c1-12(14-7-15(20(22,23)24)9-16(8-14)21(25,26)27)31-11-19(2)6-5-17(10-28-19)29-18(30)13-3-4-13/h7-9,12-13,17,28H,3-6,10-11H2,1-2H3,(H,29,30)/t12-,17?,19-/m1/s1
InChIKeyNRAJIHHWOPFTBD-AZOXIEDXSA-N
XLogP4.84
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-methylpiperidin-3-yl]-2-chloroacetamide
CID 23574934
1-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-3-(chloromethyl)urea
CID 59088548
[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl] acetate
CID 58633917
6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3,6-dimethylpiperidin-3-ol
CID 23574831
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide
CID 58633888
N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide
CID 23574943
3-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-1,1-dimethylurea
CID 88947957
2-[[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-methylpiperidin-3-yl]amino]pyridine-3-carbonitrile
CID 23574765
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrrolidine-1-carboxamide
CID 58633736
(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(carbamoylamino)-6-methylpiperidine-3-carboxamide
CID 58633900
2-chloro-N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]acetamide
CID 58238855
6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-(2,2-dimethylpropanoylamino)-6-methylpiperidine-3-carboxamide
CID 23574828

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]cyclopropanecarboxamide (CID 58633833) is N-[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]cyclopropanecarboxamide is C[C@@H](OC[C@@]1(C)CCC(NC(=O)C2CC2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]cyclopropanecarboxamide?
The InChIKey is NRAJIHHWOPFTBD-AZOXIEDXSA-N. The full InChI is InChI=1S/C21H26F6N2O2/c1-12(14-7-15(20(22,23)24)9-16(8-14)21(25,26)27)31-11-19(2)6-5-17(10-28-19)29-18(30)13-3-4-13/h7-9,12-13,17,28H,3-6,10-11H2,1-2H3,(H,29,30)/t12-,17?,19-/m1/s1.
What are the key properties of N-[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]cyclopropanecarboxamide?
N-[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]cyclopropanecarboxamide has a molecular weight of 452.44 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 58633833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).