4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]propyl]cyclohexane-1-carboxylic acid

C27H29F3N4O3 — CID 119098901

IUPAC4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]propyl]cyclohexane-1-carboxylic acid
SMILESCCC(O)(c1ccc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)cn1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C27H29F3N4O3/c1-3-26(37,19-7-4-17(5-8-19)25(35)36)22-9-6-18(15-32-22)21-12-16(2)13-24(33-21)34-23-14-20(10-11-31-23)27(28,29)30/h6,9-15,17,19,37H,3-5,7-8H2,1-2H3,(H,35,36)(H,31,33,34)
InChIKeyYFONIMXHHDFKID-UHFFFAOYSA-N
MW514.55 g/mol
LogP6.10
Rot. Bonds7

About 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]propyl]cyclohexane-1-carboxylic acid

4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]propyl]cyclohexane-1-carboxylic acid (PubChem CID 119098901) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]propyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]propyl]cyclohexane-1-carboxylic acid
PubChem CID119098901
Molecular FormulaC27H29F3N4O3
Molecular Weight514.55 g/mol
Exact Mass514.22
IUPAC Name4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]propyl]cyclohexane-1-carboxylic acid
SMILESCCC(O)(c1ccc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)cn1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C27H29F3N4O3/c1-3-26(37,19-7-4-17(5-8-19)25(35)36)22-9-6-18(15-32-22)21-12-16(2)13-24(33-21)34-23-14-20(10-11-31-23)27(28,29)30/h6,9-15,17,19,37H,3-5,7-8H2,1-2H3,(H,35,36)(H,31,33,34)
InChIKeyYFONIMXHHDFKID-UHFFFAOYSA-N
XLogP6.10
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]propyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]propyl]cyclohexane-1-carboxylic acid (CID 119098901) is 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]propyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]propyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]propyl]cyclohexane-1-carboxylic acid is CCC(O)(c1ccc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)cn1)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]propyl]cyclohexane-1-carboxylic acid?
The InChIKey is YFONIMXHHDFKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-3-26(37,19-7-4-17(5-8-19)25(35)36)22-9-6-18(15-32-22)21-12-16(2)13-24(33-21)34-23-14-20(10-11-31-23)27(28,29)30/h6,9-15,17,19,37H,3-5,7-8H2,1-2H3,(H,35,36)(H,31,33,34).
What are the key properties of 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]propyl]cyclohexane-1-carboxylic acid?
4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]propyl]cyclohexane-1-carboxylic acid has a molecular weight of 514.55 g/mol, XLogP of 6.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]propyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119098901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).