[(3S,5R,8S,9S)-9-(4-fluorophenyl)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-1-oxaspiro[4.4]nonan-8-yl]methanamine

C25H26F4N4O2 — CID 21310668

IUPAC[(3S,5R,8S,9S)-9-(4-fluorophenyl)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-1-oxaspiro[4.4]nonan-8-yl]methanamine
SMILESCOc1ccc(-n2ccnc2C(F)(F)F)nc1[C@H]1CO[C@]2(CC[C@H](CN)[C@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C25H26F4N4O2/c1-34-19-6-7-20(33-11-10-31-23(33)25(27,28)29)32-22(19)17-12-24(35-14-17)9-8-16(13-30)21(24)15-2-4-18(26)5-3-15/h2-7,10-11,16-17,21H,8-9,12-14,30H2,1H3/t16-,17-,21-,24-/m1/s1
InChIKeyYNIOSDKTPHRYDK-TYQZJNGASA-N
MW490.50 g/mol
LogP4.83
Rot. Bonds5

About [(3S,5R,8S,9S)-9-(4-fluorophenyl)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-1-oxaspiro[4.4]nonan-8-yl]methanamine

[(3S,5R,8S,9S)-9-(4-fluorophenyl)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-1-oxaspiro[4.4]nonan-8-yl]methanamine (PubChem CID 21310668) has the molecular formula C25H26F4N4O2 and a molecular weight of 490.50 g/mol. Its IUPAC name is [(3S,5R,8S,9S)-9-(4-fluorophenyl)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-1-oxaspiro[4.4]nonan-8-yl]methanamine.

Molecular Properties

Compound Name[(3S,5R,8S,9S)-9-(4-fluorophenyl)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-1-oxaspiro[4.4]nonan-8-yl]methanamine
PubChem CID21310668
Molecular FormulaC25H26F4N4O2
Molecular Weight490.50 g/mol
Exact Mass490.20
IUPAC Name[(3S,5R,8S,9S)-9-(4-fluorophenyl)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-1-oxaspiro[4.4]nonan-8-yl]methanamine
SMILESCOc1ccc(-n2ccnc2C(F)(F)F)nc1[C@H]1CO[C@]2(CC[C@H](CN)[C@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C25H26F4N4O2/c1-34-19-6-7-20(33-11-10-31-23(33)25(27,28)29)32-22(19)17-12-24(35-14-17)9-8-16(13-30)21(24)15-2-4-18(26)5-3-15/h2-7,10-11,16-17,21H,8-9,12-14,30H2,1H3/t16-,17-,21-,24-/m1/s1
InChIKeyYNIOSDKTPHRYDK-TYQZJNGASA-N
XLogP4.83
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,5R,8S,9S)-9-(4-fluorophenyl)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-1-oxaspiro[4.4]nonan-8-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8S,9S)-9-(4-fluorophenyl)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-1-oxaspiro[4.4]nonan-8-yl]methanamine?
The IUPAC name of [(3S,5R,8S,9S)-9-(4-fluorophenyl)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-1-oxaspiro[4.4]nonan-8-yl]methanamine (CID 21310668) is [(3S,5R,8S,9S)-9-(4-fluorophenyl)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-1-oxaspiro[4.4]nonan-8-yl]methanamine.
What is the SMILES notation for [(3S,5R,8S,9S)-9-(4-fluorophenyl)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-1-oxaspiro[4.4]nonan-8-yl]methanamine?
The canonical SMILES for [(3S,5R,8S,9S)-9-(4-fluorophenyl)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-1-oxaspiro[4.4]nonan-8-yl]methanamine is COc1ccc(-n2ccnc2C(F)(F)F)nc1[C@H]1CO[C@]2(CC[C@H](CN)[C@H]2c2ccc(F)cc2)C1.
What is the InChIKey of [(3S,5R,8S,9S)-9-(4-fluorophenyl)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-1-oxaspiro[4.4]nonan-8-yl]methanamine?
The InChIKey is YNIOSDKTPHRYDK-TYQZJNGASA-N. The full InChI is InChI=1S/C25H26F4N4O2/c1-34-19-6-7-20(33-11-10-31-23(33)25(27,28)29)32-22(19)17-12-24(35-14-17)9-8-16(13-30)21(24)15-2-4-18(26)5-3-15/h2-7,10-11,16-17,21H,8-9,12-14,30H2,1H3/t16-,17-,21-,24-/m1/s1.
What are the key properties of [(3S,5R,8S,9S)-9-(4-fluorophenyl)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-1-oxaspiro[4.4]nonan-8-yl]methanamine?
[(3S,5R,8S,9S)-9-(4-fluorophenyl)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-1-oxaspiro[4.4]nonan-8-yl]methanamine has a molecular weight of 490.50 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8S,9S)-9-(4-fluorophenyl)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-1-oxaspiro[4.4]nonan-8-yl]methanamine is sourced from PubChem (CID 21310668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).