2-[(1R,4S)-2,2-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]-5-octylpyrimidine

C29H48F2N2 — CID 139604045

IUPAC2-[(1R,4S)-2,2-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc([C@H]2CC[C@H](C3CCC(CCCCC)CC3)CC2(F)F)nc1
InChIInChI=1S/C29H48F2N2/c1-3-5-7-8-9-11-13-24-21-32-28(33-22-24)27-19-18-26(20-29(27,30)31)25-16-14-23(15-17-25)12-10-6-4-2/h21-23,25-27H,3-20H2,1-2H3/t23?,25?,26-,27+/m0/s1
InChIKeyNPTCOTYIVBWWRP-YMWTUSLSSA-N
MW462.71 g/mol
LogP9.29
Rot. Bonds13

About 2-[(1R,4S)-2,2-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]-5-octylpyrimidine

2-[(1R,4S)-2,2-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]-5-octylpyrimidine (PubChem CID 139604045) has the molecular formula C29H48F2N2 and a molecular weight of 462.71 g/mol. Its IUPAC name is 2-[(1R,4S)-2,2-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]-5-octylpyrimidine.

Molecular Properties

Compound Name2-[(1R,4S)-2,2-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]-5-octylpyrimidine
PubChem CID139604045
Molecular FormulaC29H48F2N2
Molecular Weight462.71 g/mol
Exact Mass462.38
IUPAC Name2-[(1R,4S)-2,2-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc([C@H]2CC[C@H](C3CCC(CCCCC)CC3)CC2(F)F)nc1
InChIInChI=1S/C29H48F2N2/c1-3-5-7-8-9-11-13-24-21-32-28(33-22-24)27-19-18-26(20-29(27,30)31)25-16-14-23(15-17-25)12-10-6-4-2/h21-23,25-27H,3-20H2,1-2H3/t23?,25?,26-,27+/m0/s1
InChIKeyNPTCOTYIVBWWRP-YMWTUSLSSA-N
XLogP9.29
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.71
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1R,4S)-2,2-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]-5-octylpyrimidine with MolForge

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Related Compounds

2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-5-heptylpyrimidine
CID 19839745
5-heptyl-2-[4-(4-heptylcyclohexyl)cyclohexyl]pyridine;5-heptyl-2-[4-(4-hexylcyclohexyl)cyclohexyl]pyridine
CID 70426657
2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-5-pentylpyrimidine
CID 19839788
5-butyl-2-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]pyrimidine
CID 19839937
5-ethyl-2-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]pyrimidine
CID 19839728
5-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]-2-(trifluoromethyl)pyridine
CID 19765470
5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839661
2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine
CID 54214965
2,3-difluoro-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]pyridine
CID 23190634
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S)-2,2-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]-5-octylpyrimidine?
The IUPAC name of 2-[(1R,4S)-2,2-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]-5-octylpyrimidine (CID 139604045) is 2-[(1R,4S)-2,2-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]-5-octylpyrimidine.
What is the SMILES notation for 2-[(1R,4S)-2,2-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]-5-octylpyrimidine?
The canonical SMILES for 2-[(1R,4S)-2,2-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]-5-octylpyrimidine is CCCCCCCCc1cnc([C@H]2CC[C@H](C3CCC(CCCCC)CC3)CC2(F)F)nc1.
What is the InChIKey of 2-[(1R,4S)-2,2-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]-5-octylpyrimidine?
The InChIKey is NPTCOTYIVBWWRP-YMWTUSLSSA-N. The full InChI is InChI=1S/C29H48F2N2/c1-3-5-7-8-9-11-13-24-21-32-28(33-22-24)27-19-18-26(20-29(27,30)31)25-16-14-23(15-17-25)12-10-6-4-2/h21-23,25-27H,3-20H2,1-2H3/t23?,25?,26-,27+/m0/s1.
What are the key properties of 2-[(1R,4S)-2,2-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]-5-octylpyrimidine?
2-[(1R,4S)-2,2-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]-5-octylpyrimidine has a molecular weight of 462.71 g/mol, XLogP of 9.29, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S)-2,2-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]-5-octylpyrimidine is sourced from PubChem (CID 139604045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).