methyl 3-cyclopropyl-2-methyl-3-[4'-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]propanoate

C29H35F3N2O3 — CID 146225185

IUPACmethyl 3-cyclopropyl-2-methyl-3-[4'-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]propanoate
SMILESCOC(=O)C(C)C(c1ccc2c(c1)OC1(CC2)CCC(N(C)c2ncccc2C(F)(F)F)CC1)C1CC1
InChIInChI=1S/C29H35F3N2O3/c1-18(27(35)36-3)25(20-7-8-20)21-9-6-19-10-13-28(37-24(19)17-21)14-11-22(12-15-28)34(2)26-23(29(30,31)32)5-4-16-33-26/h4-6,9,16-18,20,22,25H,7-8,10-15H2,1-3H3
InChIKeyHAQQDIIZYBXABZ-UHFFFAOYSA-N
MW516.60 g/mol
LogP6.55
Rot. Bonds6

About methyl 3-cyclopropyl-2-methyl-3-[4'-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]propanoate

methyl 3-cyclopropyl-2-methyl-3-[4'-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]propanoate (PubChem CID 146225185) has the molecular formula C29H35F3N2O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is methyl 3-cyclopropyl-2-methyl-3-[4'-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-2-methyl-3-[4'-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]propanoate
PubChem CID146225185
Molecular FormulaC29H35F3N2O3
Molecular Weight516.60 g/mol
Exact Mass516.26
IUPAC Namemethyl 3-cyclopropyl-2-methyl-3-[4'-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]propanoate
SMILESCOC(=O)C(C)C(c1ccc2c(c1)OC1(CC2)CCC(N(C)c2ncccc2C(F)(F)F)CC1)C1CC1
InChIInChI=1S/C29H35F3N2O3/c1-18(27(35)36-3)25(20-7-8-20)21-9-6-19-10-13-28(37-24(19)17-21)14-11-22(12-15-28)34(2)26-23(29(30,31)32)5-4-16-33-26/h4-6,9,16-18,20,22,25H,7-8,10-15H2,1-3H3
InChIKeyHAQQDIIZYBXABZ-UHFFFAOYSA-N
XLogP6.55
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-2-methyl-3-[4'-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]propanoate?
The IUPAC name of methyl 3-cyclopropyl-2-methyl-3-[4'-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]propanoate (CID 146225185) is methyl 3-cyclopropyl-2-methyl-3-[4'-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]propanoate.
What is the SMILES notation for methyl 3-cyclopropyl-2-methyl-3-[4'-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]propanoate?
The canonical SMILES for methyl 3-cyclopropyl-2-methyl-3-[4'-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]propanoate is COC(=O)C(C)C(c1ccc2c(c1)OC1(CC2)CCC(N(C)c2ncccc2C(F)(F)F)CC1)C1CC1.
What is the InChIKey of methyl 3-cyclopropyl-2-methyl-3-[4'-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]propanoate?
The InChIKey is HAQQDIIZYBXABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N2O3/c1-18(27(35)36-3)25(20-7-8-20)21-9-6-19-10-13-28(37-24(19)17-21)14-11-22(12-15-28)34(2)26-23(29(30,31)32)5-4-16-33-26/h4-6,9,16-18,20,22,25H,7-8,10-15H2,1-3H3.
What are the key properties of methyl 3-cyclopropyl-2-methyl-3-[4'-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]propanoate?
methyl 3-cyclopropyl-2-methyl-3-[4'-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]propanoate has a molecular weight of 516.60 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-2-methyl-3-[4'-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]propanoate is sourced from PubChem (CID 146225185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).