1-(2,5-difluorophenyl)-N-methylmethanamine;N-[[6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]sulfanyl]cyclohexanamine

C27H38F2N4OS — CID 166097335

IUPAC1-(2,5-difluorophenyl)-N-methylmethanamine;N-[[6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]sulfanyl]cyclohexanamine
SMILESCNCc1cc(F)ccc1F.c1cc(N2CCC3(CCOC3)CC2)ncc1SNC1CCCCC1
InChIInChI=1S/C19H29N3OS.C8H9F2N/c1-2-4-16(5-3-1)21-24-17-6-7-18(20-14-17)22-11-8-19(9-12-22)10-13-23-15-19;1-11-5-6-4-7(9)2-3-8(6)10/h6-7,14,16,21H,1-5,8-13,15H2;2-4,11H,5H2,1H3
InChIKeyKVJHTDAREOJIBN-UHFFFAOYSA-N
MW504.69 g/mol
LogP5.70
Rot. Bonds6

About 1-(2,5-difluorophenyl)-N-methylmethanamine;N-[[6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]sulfanyl]cyclohexanamine

1-(2,5-difluorophenyl)-N-methylmethanamine;N-[[6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]sulfanyl]cyclohexanamine (PubChem CID 166097335) has the molecular formula C27H38F2N4OS and a molecular weight of 504.69 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-N-methylmethanamine;N-[[6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]sulfanyl]cyclohexanamine.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-N-methylmethanamine;N-[[6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]sulfanyl]cyclohexanamine
PubChem CID166097335
Molecular FormulaC27H38F2N4OS
Molecular Weight504.69 g/mol
Exact Mass504.27
IUPAC Name1-(2,5-difluorophenyl)-N-methylmethanamine;N-[[6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]sulfanyl]cyclohexanamine
SMILESCNCc1cc(F)ccc1F.c1cc(N2CCC3(CCOC3)CC2)ncc1SNC1CCCCC1
InChIInChI=1S/C19H29N3OS.C8H9F2N/c1-2-4-16(5-3-1)21-24-17-6-7-18(20-14-17)22-11-8-19(9-12-22)10-13-23-15-19;1-11-5-6-4-7(9)2-3-8(6)10/h6-7,14,16,21H,1-5,8-13,15H2;2-4,11H,5H2,1H3
InChIKeyKVJHTDAREOJIBN-UHFFFAOYSA-N
XLogP5.70
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.69
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-N-methylmethanamine;N-[[6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]sulfanyl]cyclohexanamine?
The IUPAC name of 1-(2,5-difluorophenyl)-N-methylmethanamine;N-[[6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]sulfanyl]cyclohexanamine (CID 166097335) is 1-(2,5-difluorophenyl)-N-methylmethanamine;N-[[6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]sulfanyl]cyclohexanamine.
What is the SMILES notation for 1-(2,5-difluorophenyl)-N-methylmethanamine;N-[[6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]sulfanyl]cyclohexanamine?
The canonical SMILES for 1-(2,5-difluorophenyl)-N-methylmethanamine;N-[[6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]sulfanyl]cyclohexanamine is CNCc1cc(F)ccc1F.c1cc(N2CCC3(CCOC3)CC2)ncc1SNC1CCCCC1.
What is the InChIKey of 1-(2,5-difluorophenyl)-N-methylmethanamine;N-[[6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]sulfanyl]cyclohexanamine?
The InChIKey is KVJHTDAREOJIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3OS.C8H9F2N/c1-2-4-16(5-3-1)21-24-17-6-7-18(20-14-17)22-11-8-19(9-12-22)10-13-23-15-19;1-11-5-6-4-7(9)2-3-8(6)10/h6-7,14,16,21H,1-5,8-13,15H2;2-4,11H,5H2,1H3.
What are the key properties of 1-(2,5-difluorophenyl)-N-methylmethanamine;N-[[6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]sulfanyl]cyclohexanamine?
1-(2,5-difluorophenyl)-N-methylmethanamine;N-[[6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]sulfanyl]cyclohexanamine has a molecular weight of 504.69 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-N-methylmethanamine;N-[[6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]sulfanyl]cyclohexanamine is sourced from PubChem (CID 166097335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).