(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(carbamoylamino)-6-methylpiperidine-3-carboxamide

C19H24F6N4O3 — CID 58633900

IUPAC(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(carbamoylamino)-6-methylpiperidine-3-carboxamide
SMILESC[C@@H](OC[C@@]1(C)CC[C@@](NC(N)=O)(C(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H24F6N4O3/c1-10(11-5-12(18(20,21)22)7-13(6-11)19(23,24)25)32-9-16(2)3-4-17(8-28-16,14(26)30)29-15(27)31/h5-7,10,28H,3-4,8-9H2,1-2H3,(H2,26,30)(H3,27,29,31)/t10-,16-,17+/m1/s1
InChIKeyPIOJCIUEFOFFIL-LWNYNHHKSA-N
MW470.41 g/mol
LogP2.84
Rot. Bonds6

About (3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(carbamoylamino)-6-methylpiperidine-3-carboxamide

(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(carbamoylamino)-6-methylpiperidine-3-carboxamide (PubChem CID 58633900) has the molecular formula C19H24F6N4O3 and a molecular weight of 470.41 g/mol. Its IUPAC name is (3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(carbamoylamino)-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(carbamoylamino)-6-methylpiperidine-3-carboxamide
PubChem CID58633900
Molecular FormulaC19H24F6N4O3
Molecular Weight470.41 g/mol
Exact Mass470.18
IUPAC Name(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(carbamoylamino)-6-methylpiperidine-3-carboxamide
SMILESC[C@@H](OC[C@@]1(C)CC[C@@](NC(N)=O)(C(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H24F6N4O3/c1-10(11-5-12(18(20,21)22)7-13(6-11)19(23,24)25)32-9-16(2)3-4-17(8-28-16,14(26)30)29-15(27)31/h5-7,10,28H,3-4,8-9H2,1-2H3,(H2,26,30)(H3,27,29,31)/t10-,16-,17+/m1/s1
InChIKeyPIOJCIUEFOFFIL-LWNYNHHKSA-N
XLogP2.84
TPSA119.47 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-(2,2-dimethylpropanoylamino)-6-methylpiperidine-3-carboxamide
CID 23574828
6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3,6-dimethylpiperidin-3-ol
CID 23574831
(3S,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidine-3-carboxamide
CID 88948005
N-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-carbamoyl-6-phenylpiperidin-3-yl]pyridine-2-carboxamide
CID 88916455
N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-methylpiperidin-3-yl]-2-chloroacetamide
CID 23574934
(5R,8R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-methyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one
CID 58633748
[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl] acetate
CID 58633917
N-[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]cyclopropanecarboxamide
CID 58633833
[8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-methyl-2,4-dioxo-1,3,9-triazaspiro[4.5]decan-3-yl]phosphonic acid
CID 23574880
(3R,6S)-3-acetamido-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-6-phenylpiperidine-3-carboxamide
CID 88948007
(3R,6S)-3-acetamido-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-N-methyl-6-phenylpiperidine-3-carboxamide
CID 88969422
1-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-3-(chloromethyl)urea
CID 59088548

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(carbamoylamino)-6-methylpiperidine-3-carboxamide?
The IUPAC name of (3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(carbamoylamino)-6-methylpiperidine-3-carboxamide (CID 58633900) is (3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(carbamoylamino)-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(carbamoylamino)-6-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(carbamoylamino)-6-methylpiperidine-3-carboxamide is C[C@@H](OC[C@@]1(C)CC[C@@](NC(N)=O)(C(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(carbamoylamino)-6-methylpiperidine-3-carboxamide?
The InChIKey is PIOJCIUEFOFFIL-LWNYNHHKSA-N. The full InChI is InChI=1S/C19H24F6N4O3/c1-10(11-5-12(18(20,21)22)7-13(6-11)19(23,24)25)32-9-16(2)3-4-17(8-28-16,14(26)30)29-15(27)31/h5-7,10,28H,3-4,8-9H2,1-2H3,(H2,26,30)(H3,27,29,31)/t10-,16-,17+/m1/s1.
What are the key properties of (3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(carbamoylamino)-6-methylpiperidine-3-carboxamide?
(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(carbamoylamino)-6-methylpiperidine-3-carboxamide has a molecular weight of 470.41 g/mol, XLogP of 2.84, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(carbamoylamino)-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 58633900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).