2-[3-[bis(cyclohexylmethyl)amino]-2-(2-fluorophenyl)cyclohexyl]acetic acid

C28H42FNO2 — CID 67129722

IUPAC2-[3-[bis(cyclohexylmethyl)amino]-2-(2-fluorophenyl)cyclohexyl]acetic acid
SMILESO=C(O)CC1CCCC(N(CC2CCCCC2)CC2CCCCC2)C1c1ccccc1F
InChIInChI=1S/C28H42FNO2/c29-25-16-8-7-15-24(25)28-23(18-27(31)32)14-9-17-26(28)30(19-21-10-3-1-4-11-21)20-22-12-5-2-6-13-22/h7-8,15-16,21-23,26,28H,1-6,9-14,17-20H2,(H,31,32)
InChIKeyZOPKVMKDHKWLAA-UHFFFAOYSA-N
MW443.65 g/mol
LogP7.02
Rot. Bonds8

About 2-[3-[bis(cyclohexylmethyl)amino]-2-(2-fluorophenyl)cyclohexyl]acetic acid

2-[3-[bis(cyclohexylmethyl)amino]-2-(2-fluorophenyl)cyclohexyl]acetic acid (PubChem CID 67129722) has the molecular formula C28H42FNO2 and a molecular weight of 443.65 g/mol. Its IUPAC name is 2-[3-[bis(cyclohexylmethyl)amino]-2-(2-fluorophenyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[3-[bis(cyclohexylmethyl)amino]-2-(2-fluorophenyl)cyclohexyl]acetic acid
PubChem CID67129722
Molecular FormulaC28H42FNO2
Molecular Weight443.65 g/mol
Exact Mass443.32
IUPAC Name2-[3-[bis(cyclohexylmethyl)amino]-2-(2-fluorophenyl)cyclohexyl]acetic acid
SMILESO=C(O)CC1CCCC(N(CC2CCCCC2)CC2CCCCC2)C1c1ccccc1F
InChIInChI=1S/C28H42FNO2/c29-25-16-8-7-15-24(25)28-23(18-27(31)32)14-9-17-26(28)30(19-21-10-3-1-4-11-21)20-22-12-5-2-6-13-22/h7-8,15-16,21-23,26,28H,1-6,9-14,17-20H2,(H,31,32)
InChIKeyZOPKVMKDHKWLAA-UHFFFAOYSA-N
XLogP7.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.65
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis(cyclohexylmethyl)amino]-2-(2-fluorophenyl)cyclohexyl]acetic acid?
The IUPAC name of 2-[3-[bis(cyclohexylmethyl)amino]-2-(2-fluorophenyl)cyclohexyl]acetic acid (CID 67129722) is 2-[3-[bis(cyclohexylmethyl)amino]-2-(2-fluorophenyl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[3-[bis(cyclohexylmethyl)amino]-2-(2-fluorophenyl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[3-[bis(cyclohexylmethyl)amino]-2-(2-fluorophenyl)cyclohexyl]acetic acid is O=C(O)CC1CCCC(N(CC2CCCCC2)CC2CCCCC2)C1c1ccccc1F.
What is the InChIKey of 2-[3-[bis(cyclohexylmethyl)amino]-2-(2-fluorophenyl)cyclohexyl]acetic acid?
The InChIKey is ZOPKVMKDHKWLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42FNO2/c29-25-16-8-7-15-24(25)28-23(18-27(31)32)14-9-17-26(28)30(19-21-10-3-1-4-11-21)20-22-12-5-2-6-13-22/h7-8,15-16,21-23,26,28H,1-6,9-14,17-20H2,(H,31,32).
What are the key properties of 2-[3-[bis(cyclohexylmethyl)amino]-2-(2-fluorophenyl)cyclohexyl]acetic acid?
2-[3-[bis(cyclohexylmethyl)amino]-2-(2-fluorophenyl)cyclohexyl]acetic acid has a molecular weight of 443.65 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis(cyclohexylmethyl)amino]-2-(2-fluorophenyl)cyclohexyl]acetic acid is sourced from PubChem (CID 67129722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).