1-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-3-(chloromethyl)urea

C19H24ClF6N3O2 — CID 59088548

IUPAC1-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-3-(chloromethyl)urea
SMILESC[C@@H](OC[C@@]1(C)CC[C@H](NC(=O)NCCl)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H24ClF6N3O2/c1-11(12-5-13(18(21,22)23)7-14(6-12)19(24,25)26)31-9-17(2)4-3-15(8-28-17)29-16(30)27-10-20/h5-7,11,15,28H,3-4,8-10H2,1-2H3,(H2,27,29,30)/t11-,15+,17-/m1/s1
InChIKeyGJCYRGJGAWGWKM-XQAQDONZSA-N
MW475.86 g/mol
LogP4.81
Rot. Bonds6

About 1-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-3-(chloromethyl)urea

1-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-3-(chloromethyl)urea (PubChem CID 59088548) has the molecular formula C19H24ClF6N3O2 and a molecular weight of 475.86 g/mol. Its IUPAC name is 1-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-3-(chloromethyl)urea.

Molecular Properties

Compound Name1-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-3-(chloromethyl)urea
PubChem CID59088548
Molecular FormulaC19H24ClF6N3O2
Molecular Weight475.86 g/mol
Exact Mass475.15
IUPAC Name1-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-3-(chloromethyl)urea
SMILESC[C@@H](OC[C@@]1(C)CC[C@H](NC(=O)NCCl)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H24ClF6N3O2/c1-11(12-5-13(18(21,22)23)7-14(6-12)19(24,25)26)31-9-17(2)4-3-15(8-28-17)29-16(30)27-10-20/h5-7,11,15,28H,3-4,8-10H2,1-2H3,(H2,27,29,30)/t11-,15+,17-/m1/s1
InChIKeyGJCYRGJGAWGWKM-XQAQDONZSA-N
XLogP4.81
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.86
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-methylpiperidin-3-yl]-2-chloroacetamide
CID 23574934
N-[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]cyclopropanecarboxamide
CID 58633833
[(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl] acetate
CID 58633917
2-[[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-methylpiperidin-3-yl]amino]pyridine-3-carbonitrile
CID 23574765
6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3,6-dimethylpiperidin-3-ol
CID 23574831
N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide
CID 23574943
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide
CID 58633888
2-chloro-N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]acetamide
CID 58238855
3-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-1,1-dimethylurea
CID 88947957
(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(carbamoylamino)-6-methylpiperidine-3-carboxamide
CID 58633900
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrrolidine-1-carboxamide
CID 58633736
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 1-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-3-(chloromethyl)urea?
The IUPAC name of 1-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-3-(chloromethyl)urea (CID 59088548) is 1-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-3-(chloromethyl)urea.
What is the SMILES notation for 1-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-3-(chloromethyl)urea?
The canonical SMILES for 1-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-3-(chloromethyl)urea is C[C@@H](OC[C@@]1(C)CC[C@H](NC(=O)NCCl)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-3-(chloromethyl)urea?
The InChIKey is GJCYRGJGAWGWKM-XQAQDONZSA-N. The full InChI is InChI=1S/C19H24ClF6N3O2/c1-11(12-5-13(18(21,22)23)7-14(6-12)19(24,25)26)31-9-17(2)4-3-15(8-28-17)29-16(30)27-10-20/h5-7,11,15,28H,3-4,8-10H2,1-2H3,(H2,27,29,30)/t11-,15+,17-/m1/s1.
What are the key properties of 1-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-3-(chloromethyl)urea?
1-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-3-(chloromethyl)urea has a molecular weight of 475.86 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]-3-(chloromethyl)urea is sourced from PubChem (CID 59088548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).