1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;[(2S,5S)-2-phenyl-1-azabicyclo[3.3.1]nonan-5-yl]urea

C26H31F6N3O2 — CID 143245368

IUPAC1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;[(2S,5S)-2-phenyl-1-azabicyclo[3.3.1]nonan-5-yl]urea
SMILESCO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.NC(=O)N[C@]12CCCN(C1)[C@H](c1ccccc1)CC2
InChIInChI=1S/C15H21N3O.C11H10F6O/c16-14(19)17-15-8-4-10-18(11-15)13(7-9-15)12-5-2-1-3-6-12;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h1-3,5-6,13H,4,7-11H2,(H3,16,17,19);3-6H,1-2H3/t13-,15-;6-/m01/s1
InChIKeyMZMWGUVKPMFRBU-YXBVXSJXSA-N
MW531.54 g/mol
LogP6.46
Rot. Bonds4

About 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;[(2S,5S)-2-phenyl-1-azabicyclo[3.3.1]nonan-5-yl]urea

1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;[(2S,5S)-2-phenyl-1-azabicyclo[3.3.1]nonan-5-yl]urea (PubChem CID 143245368) has the molecular formula C26H31F6N3O2 and a molecular weight of 531.54 g/mol. Its IUPAC name is 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;[(2S,5S)-2-phenyl-1-azabicyclo[3.3.1]nonan-5-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;[(2S,5S)-2-phenyl-1-azabicyclo[3.3.1]nonan-5-yl]urea
PubChem CID143245368
Molecular FormulaC26H31F6N3O2
Molecular Weight531.54 g/mol
Exact Mass531.23
IUPAC Name1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;[(2S,5S)-2-phenyl-1-azabicyclo[3.3.1]nonan-5-yl]urea
SMILESCO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.NC(=O)N[C@]12CCCN(C1)[C@H](c1ccccc1)CC2
InChIInChI=1S/C15H21N3O.C11H10F6O/c16-14(19)17-15-8-4-10-18(11-15)13(7-9-15)12-5-2-1-3-6-12;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h1-3,5-6,13H,4,7-11H2,(H3,16,17,19);3-6H,1-2H3/t13-,15-;6-/m01/s1
InChIKeyMZMWGUVKPMFRBU-YXBVXSJXSA-N
XLogP6.46
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,6S)-1-(2-amino-2-oxoethyl)-6-phenylpiperidin-3-yl]methyl carbamate;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 143245446
2-[5-[(benzylamino)methyl]-2-phenylpiperidin-1-yl]acetamide;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene
CID 143245452
1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;2-[(2S,5S)-5-(methylsulfonylmethyl)-2-phenylpiperidin-1-yl]acetamide
CID 143245551
1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;2-[(2S,5S)-5-[(2-oxopiperidin-1-yl)methyl]-2-phenylpiperidin-1-yl]acetamide
CID 143245500
1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;propan-2-yl N-(3-phenylcyclobutyl)carbamate
CID 142807949
acetamide;N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide;cyclobutylbenzene;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 157466213
2-[(2S,5R)-5-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]methyl]-2-phenylpiperidin-1-yl]acetamide;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 143245581
ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 142256273
(3R,5S,8aR)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,5-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine
CID 15941490
2-amino-1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 87795748
2-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-2-phenylpiperidin-1-yl]acetamide
CID 143245507
[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclobutyl]-[3-(4-phenylpiperidin-1-yl)-1-propan-2-ylcyclopentyl]methanone
CID 162548986

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;[(2S,5S)-2-phenyl-1-azabicyclo[3.3.1]nonan-5-yl]urea?
The IUPAC name of 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;[(2S,5S)-2-phenyl-1-azabicyclo[3.3.1]nonan-5-yl]urea (CID 143245368) is 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;[(2S,5S)-2-phenyl-1-azabicyclo[3.3.1]nonan-5-yl]urea.
What is the SMILES notation for 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;[(2S,5S)-2-phenyl-1-azabicyclo[3.3.1]nonan-5-yl]urea?
The canonical SMILES for 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;[(2S,5S)-2-phenyl-1-azabicyclo[3.3.1]nonan-5-yl]urea is CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.NC(=O)N[C@]12CCCN(C1)[C@H](c1ccccc1)CC2.
What is the InChIKey of 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;[(2S,5S)-2-phenyl-1-azabicyclo[3.3.1]nonan-5-yl]urea?
The InChIKey is MZMWGUVKPMFRBU-YXBVXSJXSA-N. The full InChI is InChI=1S/C15H21N3O.C11H10F6O/c16-14(19)17-15-8-4-10-18(11-15)13(7-9-15)12-5-2-1-3-6-12;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h1-3,5-6,13H,4,7-11H2,(H3,16,17,19);3-6H,1-2H3/t13-,15-;6-/m01/s1.
What are the key properties of 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;[(2S,5S)-2-phenyl-1-azabicyclo[3.3.1]nonan-5-yl]urea?
1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;[(2S,5S)-2-phenyl-1-azabicyclo[3.3.1]nonan-5-yl]urea has a molecular weight of 531.54 g/mol, XLogP of 6.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;[(2S,5S)-2-phenyl-1-azabicyclo[3.3.1]nonan-5-yl]urea is sourced from PubChem (CID 143245368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).