4-fluoro-N'-[1-(3-methoxyphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide

C31H35F4N5O — CID 57336000

IUPAC4-fluoro-N'-[1-(3-methoxyphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide
SMILESCOc1cccc(N2CCC(/N=C(/Nc3ccc(C(F)(F)F)cc3)N3CCC(F)(c4ncccc4C)CC3)CC2)c1
InChIInChI=1S/C31H35F4N5O/c1-22-5-4-16-36-28(22)30(32)14-19-40(20-15-30)29(37-24-10-8-23(9-11-24)31(33,34)35)38-25-12-17-39(18-13-25)26-6-3-7-27(21-26)41-2/h3-11,16,21,25H,12-15,17-20H2,1-2H3,(H,37,38)
InChIKeyFLVKNMTXVWGMLD-UHFFFAOYSA-N
MW569.65 g/mol
LogP6.82
Rot. Bonds5

About 4-fluoro-N'-[1-(3-methoxyphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide

4-fluoro-N'-[1-(3-methoxyphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide (PubChem CID 57336000) has the molecular formula C31H35F4N5O and a molecular weight of 569.65 g/mol. Its IUPAC name is 4-fluoro-N'-[1-(3-methoxyphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-fluoro-N'-[1-(3-methoxyphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide
PubChem CID57336000
Molecular FormulaC31H35F4N5O
Molecular Weight569.65 g/mol
Exact Mass569.28
IUPAC Name4-fluoro-N'-[1-(3-methoxyphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide
SMILESCOc1cccc(N2CCC(/N=C(/Nc3ccc(C(F)(F)F)cc3)N3CCC(F)(c4ncccc4C)CC3)CC2)c1
InChIInChI=1S/C31H35F4N5O/c1-22-5-4-16-36-28(22)30(32)14-19-40(20-15-30)29(37-24-10-8-23(9-11-24)31(33,34)35)38-25-12-17-39(18-13-25)26-6-3-7-27(21-26)41-2/h3-11,16,21,25H,12-15,17-20H2,1-2H3,(H,37,38)
InChIKeyFLVKNMTXVWGMLD-UHFFFAOYSA-N
XLogP6.82
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N'-[1-(3-methoxyphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide?
The IUPAC name of 4-fluoro-N'-[1-(3-methoxyphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide (CID 57336000) is 4-fluoro-N'-[1-(3-methoxyphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide.
What is the SMILES notation for 4-fluoro-N'-[1-(3-methoxyphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide?
The canonical SMILES for 4-fluoro-N'-[1-(3-methoxyphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide is COc1cccc(N2CCC(/N=C(/Nc3ccc(C(F)(F)F)cc3)N3CCC(F)(c4ncccc4C)CC3)CC2)c1.
What is the InChIKey of 4-fluoro-N'-[1-(3-methoxyphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide?
The InChIKey is FLVKNMTXVWGMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F4N5O/c1-22-5-4-16-36-28(22)30(32)14-19-40(20-15-30)29(37-24-10-8-23(9-11-24)31(33,34)35)38-25-12-17-39(18-13-25)26-6-3-7-27(21-26)41-2/h3-11,16,21,25H,12-15,17-20H2,1-2H3,(H,37,38).
What are the key properties of 4-fluoro-N'-[1-(3-methoxyphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide?
4-fluoro-N'-[1-(3-methoxyphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide has a molecular weight of 569.65 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N'-[1-(3-methoxyphenyl)piperidin-4-yl]-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboximidamide is sourced from PubChem (CID 57336000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).