3-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-1,1-dimethylurea

C25H29F6N3O2 — CID 88947957

IUPAC3-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-1,1-dimethylurea
SMILESCC(OC[C@@]1(c2ccccc2)CC[C@H](NC(=O)N(C)C)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H29F6N3O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)36-15-23(18-7-5-4-6-8-18)10-9-21(14-32-23)33-22(35)34(2)3/h4-8,11-13,16,21,32H,9-10,14-15H2,1-3H3,(H,33,35)/t16?,21-,23+/m0/s1
InChIKeyIOWNCCJYCVJQLE-VCIFKQKPSA-N
MW517.51 g/mol
LogP5.72
Rot. Bonds6

About 3-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-1,1-dimethylurea

3-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-1,1-dimethylurea (PubChem CID 88947957) has the molecular formula C25H29F6N3O2 and a molecular weight of 517.51 g/mol. Its IUPAC name is 3-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-1,1-dimethylurea
PubChem CID88947957
Molecular FormulaC25H29F6N3O2
Molecular Weight517.51 g/mol
Exact Mass517.22
IUPAC Name3-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-1,1-dimethylurea
SMILESCC(OC[C@@]1(c2ccccc2)CC[C@H](NC(=O)N(C)C)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H29F6N3O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)36-15-23(18-7-5-4-6-8-18)10-9-21(14-32-23)33-22(35)34(2)3/h4-8,11-13,16,21,32H,9-10,14-15H2,1-3H3,(H,33,35)/t16?,21-,23+/m0/s1
InChIKeyIOWNCCJYCVJQLE-VCIFKQKPSA-N
XLogP5.72
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrrolidine-1-carboxamide
CID 58633736
2-chloro-N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]acetamide
CID 58238855
2-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-methylacetamide
CID 58238928
N-[(3R,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-phenylpyrrolidin-3-yl]acetamide
CID 58633867
N-[(6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]pyridin-2-amine
CID 88969535
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine
CID 52945787
(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenylpiperidine
CID 59693676
ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate
CID 58701910
N-[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine
CID 58238894
N-[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyridin-2-amine
CID 71233590

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-1,1-dimethylurea (CID 88947957) is 3-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-1,1-dimethylurea is CC(OC[C@@]1(c2ccccc2)CC[C@H](NC(=O)N(C)C)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-1,1-dimethylurea?
The InChIKey is IOWNCCJYCVJQLE-VCIFKQKPSA-N. The full InChI is InChI=1S/C25H29F6N3O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)36-15-23(18-7-5-4-6-8-18)10-9-21(14-32-23)33-22(35)34(2)3/h4-8,11-13,16,21,32H,9-10,14-15H2,1-3H3,(H,33,35)/t16?,21-,23+/m0/s1.
What are the key properties of 3-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-1,1-dimethylurea?
3-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-1,1-dimethylurea has a molecular weight of 517.51 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 88947957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).