1-[4-(trifluoromethyl)phenyl]-3-[(1R,5S)-3-[3-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea

C19H16F6N4O — CID 87651675

IUPAC1-[4-(trifluoromethyl)phenyl]-3-[(1R,5S)-3-[3-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC1[C@H]2CN(c3ncccc3C(F)(F)F)C[C@@H]12
InChIInChI=1S/C19H16F6N4O/c20-18(21,22)10-3-5-11(6-4-10)27-17(30)28-15-12-8-29(9-13(12)15)16-14(19(23,24)25)2-1-7-26-16/h1-7,12-13,15H,8-9H2,(H2,27,28,30)/t12-,13+,15?
InChIKeyXQAFBUXWIADHQZ-NNQSOWQGSA-N
MW430.35 g/mol
LogP4.38
Rot. Bonds3

About 1-[4-(trifluoromethyl)phenyl]-3-[(1R,5S)-3-[3-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea

1-[4-(trifluoromethyl)phenyl]-3-[(1R,5S)-3-[3-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea (PubChem CID 87651675) has the molecular formula C19H16F6N4O and a molecular weight of 430.35 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]-3-[(1R,5S)-3-[3-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]-3-[(1R,5S)-3-[3-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
PubChem CID87651675
Molecular FormulaC19H16F6N4O
Molecular Weight430.35 g/mol
Exact Mass430.12
IUPAC Name1-[4-(trifluoromethyl)phenyl]-3-[(1R,5S)-3-[3-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC1[C@H]2CN(c3ncccc3C(F)(F)F)C[C@@H]12
InChIInChI=1S/C19H16F6N4O/c20-18(21,22)10-3-5-11(6-4-10)27-17(30)28-15-12-8-29(9-13(12)15)16-14(19(23,24)25)2-1-7-26-16/h1-7,12-13,15H,8-9H2,(H2,27,28,30)/t12-,13+,15?
InChIKeyXQAFBUXWIADHQZ-NNQSOWQGSA-N
XLogP4.38
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 11430023
3-methyl-N-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 74434300
2-methyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 11430396
(1R,4R)-N-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 11464570
(2R)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;methane
CID 160959250
(3S,4S)-4-(trifluoromethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 122063982
(3R)-3-methyl-1-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 67008163
4-(3-fluoro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 10172493
N-(4-tert-butylphenyl)-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carboxamide
CID 122251071
(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 94918055
1-methyl-3-(4-phenylphenyl)-1-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea
CID 20782286
(3aR,6aS)-5-[3-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042570

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]-3-[(1R,5S)-3-[3-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]-3-[(1R,5S)-3-[3-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea (CID 87651675) is 1-[4-(trifluoromethyl)phenyl]-3-[(1R,5S)-3-[3-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]-3-[(1R,5S)-3-[3-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]-3-[(1R,5S)-3-[3-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)NC1[C@H]2CN(c3ncccc3C(F)(F)F)C[C@@H]12.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]-3-[(1R,5S)-3-[3-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea?
The InChIKey is XQAFBUXWIADHQZ-NNQSOWQGSA-N. The full InChI is InChI=1S/C19H16F6N4O/c20-18(21,22)10-3-5-11(6-4-10)27-17(30)28-15-12-8-29(9-13(12)15)16-14(19(23,24)25)2-1-7-26-16/h1-7,12-13,15H,8-9H2,(H2,27,28,30)/t12-,13+,15?.
What are the key properties of 1-[4-(trifluoromethyl)phenyl]-3-[(1R,5S)-3-[3-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea?
1-[4-(trifluoromethyl)phenyl]-3-[(1R,5S)-3-[3-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea has a molecular weight of 430.35 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]-3-[(1R,5S)-3-[3-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea is sourced from PubChem (CID 87651675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).