4-[[cyclohexyl-[2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]furan-3-yl]methyl]amino]benzoic acid

C25H25F3N2O3 — CID 68515534

IUPAC4-[[cyclohexyl-[2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]furan-3-yl]methyl]amino]benzoic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cn2)cc1C(Nc1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C25H25F3N2O3/c1-15-20(13-22(33-15)21-12-9-18(14-29-21)25(26,27)28)23(16-5-3-2-4-6-16)30-19-10-7-17(8-11-19)24(31)32/h7-14,16,23,30H,2-6H2,1H3,(H,31,32)
InChIKeyDUUDDPBGEOPCOG-UHFFFAOYSA-N
MW458.48 g/mol
LogP7.10
Rot. Bonds6

About 4-[[cyclohexyl-[2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]furan-3-yl]methyl]amino]benzoic acid

4-[[cyclohexyl-[2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]furan-3-yl]methyl]amino]benzoic acid (PubChem CID 68515534) has the molecular formula C25H25F3N2O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is 4-[[cyclohexyl-[2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]furan-3-yl]methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[cyclohexyl-[2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]furan-3-yl]methyl]amino]benzoic acid
PubChem CID68515534
Molecular FormulaC25H25F3N2O3
Molecular Weight458.48 g/mol
Exact Mass458.18
IUPAC Name4-[[cyclohexyl-[2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]furan-3-yl]methyl]amino]benzoic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cn2)cc1C(Nc1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C25H25F3N2O3/c1-15-20(13-22(33-15)21-12-9-18(14-29-21)25(26,27)28)23(16-5-3-2-4-6-16)30-19-10-7-17(8-11-19)24(31)32/h7-14,16,23,30H,2-6H2,1H3,(H,31,32)
InChIKeyDUUDDPBGEOPCOG-UHFFFAOYSA-N
XLogP7.10
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclohexyl-[2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]furan-3-yl]methyl]amino]benzoic acid?
The IUPAC name of 4-[[cyclohexyl-[2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]furan-3-yl]methyl]amino]benzoic acid (CID 68515534) is 4-[[cyclohexyl-[2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]furan-3-yl]methyl]amino]benzoic acid.
What is the SMILES notation for 4-[[cyclohexyl-[2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]furan-3-yl]methyl]amino]benzoic acid?
The canonical SMILES for 4-[[cyclohexyl-[2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]furan-3-yl]methyl]amino]benzoic acid is Cc1oc(-c2ccc(C(F)(F)F)cn2)cc1C(Nc1ccc(C(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 4-[[cyclohexyl-[2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]furan-3-yl]methyl]amino]benzoic acid?
The InChIKey is DUUDDPBGEOPCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O3/c1-15-20(13-22(33-15)21-12-9-18(14-29-21)25(26,27)28)23(16-5-3-2-4-6-16)30-19-10-7-17(8-11-19)24(31)32/h7-14,16,23,30H,2-6H2,1H3,(H,31,32).
What are the key properties of 4-[[cyclohexyl-[2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]furan-3-yl]methyl]amino]benzoic acid?
4-[[cyclohexyl-[2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]furan-3-yl]methyl]amino]benzoic acid has a molecular weight of 458.48 g/mol, XLogP of 7.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclohexyl-[2-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]furan-3-yl]methyl]amino]benzoic acid is sourced from PubChem (CID 68515534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).