1-[(1R,2R)-2-[[(1R,4R,6S)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea

C26H30F3N5O4 — CID 71235633

IUPAC1-[(1R,2R)-2-[[(1R,4R,6S)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCC[C@H]1N[C@H]1C[C@@H]2C[C@H]1N(c1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C26H30F3N5O4/c27-26(28,29)38-20-11-5-17(6-12-20)30-25(35)32-22-4-2-1-3-21(22)31-23-13-16-14-24(23)33(15-16)18-7-9-19(10-8-18)34(36)37/h5-12,16,21-24,31H,1-4,13-15H2,(H2,30,32,35)/t16-,21-,22-,23+,24-/m1/s1
InChIKeyCMHIZBKZNGGNIO-GBMOIUHSSA-N
MW533.55 g/mol
LogP5.18
Rot. Bonds7

About 1-[(1R,2R)-2-[[(1R,4R,6S)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[(1R,2R)-2-[[(1R,4R,6S)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 71235633) has the molecular formula C26H30F3N5O4 and a molecular weight of 533.55 g/mol. Its IUPAC name is 1-[(1R,2R)-2-[[(1R,4R,6S)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(1R,2R)-2-[[(1R,4R,6S)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID71235633
Molecular FormulaC26H30F3N5O4
Molecular Weight533.55 g/mol
Exact Mass533.22
IUPAC Name1-[(1R,2R)-2-[[(1R,4R,6S)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCC[C@H]1N[C@H]1C[C@@H]2C[C@H]1N(c1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C26H30F3N5O4/c27-26(28,29)38-20-11-5-17(6-12-20)30-25(35)32-22-4-2-1-3-21(22)31-23-13-16-14-24(23)33(15-16)18-7-9-19(10-8-18)34(36)37/h5-12,16,21-24,31H,1-4,13-15H2,(H2,30,32,35)/t16-,21-,22-,23+,24-/m1/s1
InChIKeyCMHIZBKZNGGNIO-GBMOIUHSSA-N
XLogP5.18
TPSA108.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N-[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]-2-N-[5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]cyclohexane-1,2-diamine
CID 78043467
2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2083460
trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclohexane-1,2-diamine
CID 71227156
1-[4-(trifluoromethoxy)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea
CID 118409098
methyl-[(4-nitrophenyl)methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366427
1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)urea
CID 43970743
1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(4-nitrophenyl)urea
CID 7533363
1-(cyclopentylmethyl)-3-(4-nitrophenyl)urea
CID 46494092
1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea
CID 79685398
trans-(1S,2S)-2-[4-(trifluoromethoxy)anilino]cyclopentan-1-ol
CID 102732976
2-[cycloheptyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 16577681
1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 69012561

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-[[(1R,4R,6S)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[(1R,2R)-2-[[(1R,4R,6S)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 71235633) is 1-[(1R,2R)-2-[[(1R,4R,6S)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[(1R,2R)-2-[[(1R,4R,6S)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[(1R,2R)-2-[[(1R,4R,6S)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCC[C@H]1N[C@H]1C[C@@H]2C[C@H]1N(c1ccc([N+](=O)[O-])cc1)C2.
What is the InChIKey of 1-[(1R,2R)-2-[[(1R,4R,6S)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is CMHIZBKZNGGNIO-GBMOIUHSSA-N. The full InChI is InChI=1S/C26H30F3N5O4/c27-26(28,29)38-20-11-5-17(6-12-20)30-25(35)32-22-4-2-1-3-21(22)31-23-13-16-14-24(23)33(15-16)18-7-9-19(10-8-18)34(36)37/h5-12,16,21-24,31H,1-4,13-15H2,(H2,30,32,35)/t16-,21-,22-,23+,24-/m1/s1.
What are the key properties of 1-[(1R,2R)-2-[[(1R,4R,6S)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[(1R,2R)-2-[[(1R,4R,6S)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 533.55 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-[[(1R,4R,6S)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 71235633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).