4,4-difluoro-N-methylcyclohexan-1-amine;2-(5-fluoro-3-pyridinyl)-2-[N-methyl-4-[1-(trifluoromethyl)cyclopropyl]anilino]acetaldehyde;2-formyl-4-hydroxypyrrolidine-1-carbonitrile

C31H37F6N5O3 — CID 156894674

IUPAC4,4-difluoro-N-methylcyclohexan-1-amine;2-(5-fluoro-3-pyridinyl)-2-[N-methyl-4-[1-(trifluoromethyl)cyclopropyl]anilino]acetaldehyde;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
SMILESCN(c1ccc(C2(C(F)(F)F)CC2)cc1)C(C=O)c1cncc(F)c1.CNC1CCC(F)(F)CC1.N#CN1CC(O)CC1C=O
InChIInChI=1S/C18H16F4N2O.C7H13F2N.C6H8N2O2/c1-24(16(11-25)12-8-14(19)10-23-9-12)15-4-2-13(3-5-15)17(6-7-17)18(20,21)22;1-10-6-2-4-7(8,9)5-3-6;7-4-8-2-6(10)1-5(8)3-9/h2-5,8-11,16H,6-7H2,1H3;6,10H,2-5H2,1H3;3,5-6,10H,1-2H2
InChIKeyKHWUPNANYLRROO-UHFFFAOYSA-N
MW641.66 g/mol
LogP5.08
Rot. Bonds7

About 4,4-difluoro-N-methylcyclohexan-1-amine;2-(5-fluoro-3-pyridinyl)-2-[N-methyl-4-[1-(trifluoromethyl)cyclopropyl]anilino]acetaldehyde;2-formyl-4-hydroxypyrrolidine-1-carbonitrile

4,4-difluoro-N-methylcyclohexan-1-amine;2-(5-fluoro-3-pyridinyl)-2-[N-methyl-4-[1-(trifluoromethyl)cyclopropyl]anilino]acetaldehyde;2-formyl-4-hydroxypyrrolidine-1-carbonitrile (PubChem CID 156894674) has the molecular formula C31H37F6N5O3 and a molecular weight of 641.66 g/mol. Its IUPAC name is 4,4-difluoro-N-methylcyclohexan-1-amine;2-(5-fluoro-3-pyridinyl)-2-[N-methyl-4-[1-(trifluoromethyl)cyclopropyl]anilino]acetaldehyde;2-formyl-4-hydroxypyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name4,4-difluoro-N-methylcyclohexan-1-amine;2-(5-fluoro-3-pyridinyl)-2-[N-methyl-4-[1-(trifluoromethyl)cyclopropyl]anilino]acetaldehyde;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
PubChem CID156894674
Molecular FormulaC31H37F6N5O3
Molecular Weight641.66 g/mol
Exact Mass641.28
IUPAC Name4,4-difluoro-N-methylcyclohexan-1-amine;2-(5-fluoro-3-pyridinyl)-2-[N-methyl-4-[1-(trifluoromethyl)cyclopropyl]anilino]acetaldehyde;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
SMILESCN(c1ccc(C2(C(F)(F)F)CC2)cc1)C(C=O)c1cncc(F)c1.CNC1CCC(F)(F)CC1.N#CN1CC(O)CC1C=O
InChIInChI=1S/C18H16F4N2O.C7H13F2N.C6H8N2O2/c1-24(16(11-25)12-8-14(19)10-23-9-12)15-4-2-13(3-5-15)17(6-7-17)18(20,21)22;1-10-6-2-4-7(8,9)5-3-6;7-4-8-2-6(10)1-5(8)3-9/h2-5,8-11,16H,6-7H2,1H3;6,10H,2-5H2,1H3;3,5-6,10H,1-2H2
InChIKeyKHWUPNANYLRROO-UHFFFAOYSA-N
XLogP5.08
TPSA109.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.66
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 4,4-difluoro-N-methylcyclohexan-1-amine;2-(5-fluoro-3-pyridinyl)-2-[N-methyl-4-[1-(trifluoromethyl)cyclopropyl]anilino]acetaldehyde;2-formyl-4-hydroxypyrrolidine-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-methylcyclohexan-1-amine;2-(5-fluoro-3-pyridinyl)-2-[N-methyl-4-[1-(trifluoromethyl)cyclopropyl]anilino]acetaldehyde;2-formyl-4-hydroxypyrrolidine-1-carbonitrile?
The IUPAC name of 4,4-difluoro-N-methylcyclohexan-1-amine;2-(5-fluoro-3-pyridinyl)-2-[N-methyl-4-[1-(trifluoromethyl)cyclopropyl]anilino]acetaldehyde;2-formyl-4-hydroxypyrrolidine-1-carbonitrile (CID 156894674) is 4,4-difluoro-N-methylcyclohexan-1-amine;2-(5-fluoro-3-pyridinyl)-2-[N-methyl-4-[1-(trifluoromethyl)cyclopropyl]anilino]acetaldehyde;2-formyl-4-hydroxypyrrolidine-1-carbonitrile.
What is the SMILES notation for 4,4-difluoro-N-methylcyclohexan-1-amine;2-(5-fluoro-3-pyridinyl)-2-[N-methyl-4-[1-(trifluoromethyl)cyclopropyl]anilino]acetaldehyde;2-formyl-4-hydroxypyrrolidine-1-carbonitrile?
The canonical SMILES for 4,4-difluoro-N-methylcyclohexan-1-amine;2-(5-fluoro-3-pyridinyl)-2-[N-methyl-4-[1-(trifluoromethyl)cyclopropyl]anilino]acetaldehyde;2-formyl-4-hydroxypyrrolidine-1-carbonitrile is CN(c1ccc(C2(C(F)(F)F)CC2)cc1)C(C=O)c1cncc(F)c1.CNC1CCC(F)(F)CC1.N#CN1CC(O)CC1C=O.
What is the InChIKey of 4,4-difluoro-N-methylcyclohexan-1-amine;2-(5-fluoro-3-pyridinyl)-2-[N-methyl-4-[1-(trifluoromethyl)cyclopropyl]anilino]acetaldehyde;2-formyl-4-hydroxypyrrolidine-1-carbonitrile?
The InChIKey is KHWUPNANYLRROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O.C7H13F2N.C6H8N2O2/c1-24(16(11-25)12-8-14(19)10-23-9-12)15-4-2-13(3-5-15)17(6-7-17)18(20,21)22;1-10-6-2-4-7(8,9)5-3-6;7-4-8-2-6(10)1-5(8)3-9/h2-5,8-11,16H,6-7H2,1H3;6,10H,2-5H2,1H3;3,5-6,10H,1-2H2.
What are the key properties of 4,4-difluoro-N-methylcyclohexan-1-amine;2-(5-fluoro-3-pyridinyl)-2-[N-methyl-4-[1-(trifluoromethyl)cyclopropyl]anilino]acetaldehyde;2-formyl-4-hydroxypyrrolidine-1-carbonitrile?
4,4-difluoro-N-methylcyclohexan-1-amine;2-(5-fluoro-3-pyridinyl)-2-[N-methyl-4-[1-(trifluoromethyl)cyclopropyl]anilino]acetaldehyde;2-formyl-4-hydroxypyrrolidine-1-carbonitrile has a molecular weight of 641.66 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-methylcyclohexan-1-amine;2-(5-fluoro-3-pyridinyl)-2-[N-methyl-4-[1-(trifluoromethyl)cyclopropyl]anilino]acetaldehyde;2-formyl-4-hydroxypyrrolidine-1-carbonitrile is sourced from PubChem (CID 156894674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).