3-[(4-fluorocyclohexyl)methyl]-5-methyl-2-methylidene-6-[2-methyl-5-[[(2S,5S)-5-methyl-2-[(4S)-4-methyloctyl]piperidin-1-yl]methyl]hex-5-en-2-yl]-1H-pyridine

C37H63FN2 — CID 170603196

IUPAC3-[(4-fluorocyclohexyl)methyl]-5-methyl-2-methylidene-6-[2-methyl-5-[[(2S,5S)-5-methyl-2-[(4S)-4-methyloctyl]piperidin-1-yl]methyl]hex-5-en-2-yl]-1H-pyridine
SMILESC=C(CCC(C)(C)C1=C(C)C=C(CC2CCC(F)CC2)C(=C)N1)CN1C[C@@H](C)CC[C@@H]1CCC[C@@H](C)CCCC
InChIInChI=1S/C37H63FN2/c1-9-10-12-27(2)13-11-14-35-20-15-28(3)25-40(35)26-29(4)21-22-37(7,8)36-30(5)23-33(31(6)39-36)24-32-16-18-34(38)19-17-32/h23,27-28,32,34-35,39H,4,6,9-22,24-26H2,1-3,5,7-8H3/t27-,28-,32?,34?,35-/m0/s1
InChIKeyNBDKOQNYJMGOKA-YJGCNLEISA-N
MW554.92 g/mol
LogP10.68
Rot. Bonds15

About 3-[(4-fluorocyclohexyl)methyl]-5-methyl-2-methylidene-6-[2-methyl-5-[[(2S,5S)-5-methyl-2-[(4S)-4-methyloctyl]piperidin-1-yl]methyl]hex-5-en-2-yl]-1H-pyridine

3-[(4-fluorocyclohexyl)methyl]-5-methyl-2-methylidene-6-[2-methyl-5-[[(2S,5S)-5-methyl-2-[(4S)-4-methyloctyl]piperidin-1-yl]methyl]hex-5-en-2-yl]-1H-pyridine (PubChem CID 170603196) has the molecular formula C37H63FN2 and a molecular weight of 554.92 g/mol. Its IUPAC name is 3-[(4-fluorocyclohexyl)methyl]-5-methyl-2-methylidene-6-[2-methyl-5-[[(2S,5S)-5-methyl-2-[(4S)-4-methyloctyl]piperidin-1-yl]methyl]hex-5-en-2-yl]-1H-pyridine.

Molecular Properties

Compound Name3-[(4-fluorocyclohexyl)methyl]-5-methyl-2-methylidene-6-[2-methyl-5-[[(2S,5S)-5-methyl-2-[(4S)-4-methyloctyl]piperidin-1-yl]methyl]hex-5-en-2-yl]-1H-pyridine
PubChem CID170603196
Molecular FormulaC37H63FN2
Molecular Weight554.92 g/mol
Exact Mass554.50
IUPAC Name3-[(4-fluorocyclohexyl)methyl]-5-methyl-2-methylidene-6-[2-methyl-5-[[(2S,5S)-5-methyl-2-[(4S)-4-methyloctyl]piperidin-1-yl]methyl]hex-5-en-2-yl]-1H-pyridine
SMILESC=C(CCC(C)(C)C1=C(C)C=C(CC2CCC(F)CC2)C(=C)N1)CN1C[C@@H](C)CC[C@@H]1CCC[C@@H](C)CCCC
InChIInChI=1S/C37H63FN2/c1-9-10-12-27(2)13-11-14-35-20-15-28(3)25-40(35)26-29(4)21-22-37(7,8)36-30(5)23-33(31(6)39-36)24-32-16-18-34(38)19-17-32/h23,27-28,32,34-35,39H,4,6,9-22,24-26H2,1-3,5,7-8H3/t27-,28-,32?,34?,35-/m0/s1
InChIKeyNBDKOQNYJMGOKA-YJGCNLEISA-N
XLogP10.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.92
LogP ≤ 510.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-cyclohepta-1,3,5-trien-1-yl-3-[(3Z,5Z)-4-(1,1-difluoroethyl)-6-ethyl-3-methylocta-1,3,5,7-tetraen-2-yl]-8-propyl-3-azaspiro[5.5]undecane
CID 129019213
(8S,10E)-3-[1-[4-(2,2-difluoroethyl)-3-ethylcyclohepta-1,3-dien-1-yl]ethenyl]-8-(2-methylpropyl)-10-[(2Z)-penta-2,4-dienylidene]-3-azaspiro[5.5]undecane
CID 130370966
1-butyl-4-methylpiperidine;ethane;4-ethyl-N,N-dimethylcyclohexan-1-amine;(3E,5Z,8E)-5-methyl-3-(trifluoromethyl)deca-1,3,5,8-tetraen-2-amine
CID 143122280
N-[(E)-1-[(3R)-6-ethenyl-3-[2-(2-fluoroethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyridin-7-yl]-3-methylcyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-2-ethyl-8-methylnonan-1-amine
CID 142584575
4-[10-[6-(1,7,8,8a-tetrahydronaphthalen-2-yl)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-7-[4-(cyclohex-3-en-1-ylamino)-3-cyclohexylcyclohexa-1,5-dien-1-yl]-9,9-dimethyl-4a,8a,9a,10a-tetrahydroacridin-2-yl]-6-cyclohexa-1,3-dien-1-yl-N-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-amine
CID 89703771
(4R)-4-methyl-N-[(5Z)-5-methylhepta-1,5-dien-2-yl]-N-[4-[1-[(2E,4E)-5-[[(2Z,4S)-4-methylhepta-2,6-dienyl]-(6-methylhept-5-en-3-yl)amino]hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexen-1-yl]cyclohexen-1-amine
CID 122431217
N-[(1R)-1-(5,10-dimethylidenecyclodeca-1,3,6,8-tetraen-1-yl)ethyl]-4-[(5Z,6E)-5-ethylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-6-prop-2-enylidenepiperidin-3-yl]-2,4-dimethylpentan-2-amine
CID 129132409
N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-4-[1-[(1S)-4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]cyclohex-3-en-1-yl]cyclohexyl]-N-[(1S)-4-methylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-amine
CID 130390572
N-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-N-(4-methylcyclohexen-1-yl)-4-[1-[(E)-4-[[(1R,4S)-4-methylcyclohex-2-en-1-yl]-(4-methylcyclohex-3-en-1-yl)amino]hex-4-enyl]cyclohexyl]cyclohexa-1,3-dien-1-amine
CID 130453100
N-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-4-[1-[(1S)-4-[[(1R)-4-methylcyclohexa-2,4-dien-1-yl]-[(4R)-4-methylcyclohexen-1-yl]amino]cyclohex-3-en-1-yl]cyclohexyl]-N-[(1S)-4-methylcyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-amine
CID 132127048
4-[(5,6-dimethylidene-3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)methyl]-N-[(2E)-4-(4-methylpiperidin-1-yl)penta-2,4-dien-2-yl]cyclohexan-1-amine
CID 139420168
4-(cyclohexen-1-yl)-N-[6-[2-[cyclohex-2-en-1-yl-[(4R)-4-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]amino]cyclohexen-1-yl]-6-methylcyclohexen-1-yl]-N-cyclohexylcyclohexa-2,4-dien-1-amine
CID 139493380

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorocyclohexyl)methyl]-5-methyl-2-methylidene-6-[2-methyl-5-[[(2S,5S)-5-methyl-2-[(4S)-4-methyloctyl]piperidin-1-yl]methyl]hex-5-en-2-yl]-1H-pyridine?
The IUPAC name of 3-[(4-fluorocyclohexyl)methyl]-5-methyl-2-methylidene-6-[2-methyl-5-[[(2S,5S)-5-methyl-2-[(4S)-4-methyloctyl]piperidin-1-yl]methyl]hex-5-en-2-yl]-1H-pyridine (CID 170603196) is 3-[(4-fluorocyclohexyl)methyl]-5-methyl-2-methylidene-6-[2-methyl-5-[[(2S,5S)-5-methyl-2-[(4S)-4-methyloctyl]piperidin-1-yl]methyl]hex-5-en-2-yl]-1H-pyridine.
What is the SMILES notation for 3-[(4-fluorocyclohexyl)methyl]-5-methyl-2-methylidene-6-[2-methyl-5-[[(2S,5S)-5-methyl-2-[(4S)-4-methyloctyl]piperidin-1-yl]methyl]hex-5-en-2-yl]-1H-pyridine?
The canonical SMILES for 3-[(4-fluorocyclohexyl)methyl]-5-methyl-2-methylidene-6-[2-methyl-5-[[(2S,5S)-5-methyl-2-[(4S)-4-methyloctyl]piperidin-1-yl]methyl]hex-5-en-2-yl]-1H-pyridine is C=C(CCC(C)(C)C1=C(C)C=C(CC2CCC(F)CC2)C(=C)N1)CN1C[C@@H](C)CC[C@@H]1CCC[C@@H](C)CCCC.
What is the InChIKey of 3-[(4-fluorocyclohexyl)methyl]-5-methyl-2-methylidene-6-[2-methyl-5-[[(2S,5S)-5-methyl-2-[(4S)-4-methyloctyl]piperidin-1-yl]methyl]hex-5-en-2-yl]-1H-pyridine?
The InChIKey is NBDKOQNYJMGOKA-YJGCNLEISA-N. The full InChI is InChI=1S/C37H63FN2/c1-9-10-12-27(2)13-11-14-35-20-15-28(3)25-40(35)26-29(4)21-22-37(7,8)36-30(5)23-33(31(6)39-36)24-32-16-18-34(38)19-17-32/h23,27-28,32,34-35,39H,4,6,9-22,24-26H2,1-3,5,7-8H3/t27-,28-,32?,34?,35-/m0/s1.
What are the key properties of 3-[(4-fluorocyclohexyl)methyl]-5-methyl-2-methylidene-6-[2-methyl-5-[[(2S,5S)-5-methyl-2-[(4S)-4-methyloctyl]piperidin-1-yl]methyl]hex-5-en-2-yl]-1H-pyridine?
3-[(4-fluorocyclohexyl)methyl]-5-methyl-2-methylidene-6-[2-methyl-5-[[(2S,5S)-5-methyl-2-[(4S)-4-methyloctyl]piperidin-1-yl]methyl]hex-5-en-2-yl]-1H-pyridine has a molecular weight of 554.92 g/mol, XLogP of 10.68, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorocyclohexyl)methyl]-5-methyl-2-methylidene-6-[2-methyl-5-[[(2S,5S)-5-methyl-2-[(4S)-4-methyloctyl]piperidin-1-yl]methyl]hex-5-en-2-yl]-1H-pyridine is sourced from PubChem (CID 170603196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).