3-[[2-[[2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetyl]amino]-5-(trifluoromethyl)benzoic acid

C34H35F3N6O3 — CID 171527506

IUPAC3-[[2-[[2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetyl]amino]-5-(trifluoromethyl)benzoic acid
SMILESO=C(CN(Cc1ccccn1)C1CCCCC1N(Cc1ccccn1)Cc1ccccn1)Nc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C34H35F3N6O3/c35-34(36,37)25-17-24(33(45)46)18-29(19-25)41-32(44)23-43(22-28-11-5-8-16-40-28)31-13-2-1-12-30(31)42(20-26-9-3-6-14-38-26)21-27-10-4-7-15-39-27/h3-11,14-19,30-31H,1-2,12-13,20-23H2,(H,41,44)(H,45,46)
InChIKeyRNTOUFXFANJDHU-UHFFFAOYSA-N
MW632.69 g/mol
LogP6.04
Rot. Bonds12

About 3-[[2-[[2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetyl]amino]-5-(trifluoromethyl)benzoic acid

3-[[2-[[2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetyl]amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 171527506) has the molecular formula C34H35F3N6O3 and a molecular weight of 632.69 g/mol. Its IUPAC name is 3-[[2-[[2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetyl]amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[[2-[[2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetyl]amino]-5-(trifluoromethyl)benzoic acid
PubChem CID171527506
Molecular FormulaC34H35F3N6O3
Molecular Weight632.69 g/mol
Exact Mass632.27
IUPAC Name3-[[2-[[2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetyl]amino]-5-(trifluoromethyl)benzoic acid
SMILESO=C(CN(Cc1ccccn1)C1CCCCC1N(Cc1ccccn1)Cc1ccccn1)Nc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C34H35F3N6O3/c35-34(36,37)25-17-24(33(45)46)18-29(19-25)41-32(44)23-43(22-28-11-5-8-16-40-28)31-13-2-1-12-30(31)42(20-26-9-3-6-14-38-26)21-27-10-4-7-15-39-27/h3-11,14-19,30-31H,1-2,12-13,20-23H2,(H,41,44)(H,45,46)
InChIKeyRNTOUFXFANJDHU-UHFFFAOYSA-N
XLogP6.04
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.69
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-3-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11330529
N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-4-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11387511
2-[4-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 71613102
3-[3-[[(3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]piperidine-3-carbonyl]amino]phenyl]benzoic acid;dihydrochloride
CID 172467397
3,5-Bis((bis(2-pyridylmethyl)amino)methyl)benzoic acid
CID 66690508
3-[(2-Pyridinylcarbonyl)amino]benzoic acid
CID 738279
Flufenamic acid 2,2'-bipyridine (2:1) co-crystal
CID 168341670
3-[[2-[[(S)-cyclopropyl(pyridin-2-yl)methyl]-methylamino]acetyl]amino]benzoic acid
CID 124750079
3-[6-[1-hydroxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]pyridin-3-yl]benzoic acid
CID 11353980
N-[2-[3-[[4-hydroxy-4-(5-pyridin-4-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57803352
3-[6-[1-Hydroxy-4-[[1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]pyridin-3-yl]benzoic acid
CID 57803379
N-[2-[3-[[4-hydroxy-4-(5-pyridin-3-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57803392

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetyl]amino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[[2-[[2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetyl]amino]-5-(trifluoromethyl)benzoic acid (CID 171527506) is 3-[[2-[[2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetyl]amino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[[2-[[2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetyl]amino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[[2-[[2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetyl]amino]-5-(trifluoromethyl)benzoic acid is O=C(CN(Cc1ccccn1)C1CCCCC1N(Cc1ccccn1)Cc1ccccn1)Nc1cc(C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[2-[[2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetyl]amino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is RNTOUFXFANJDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N6O3/c35-34(36,37)25-17-24(33(45)46)18-29(19-25)41-32(44)23-43(22-28-11-5-8-16-40-28)31-13-2-1-12-30(31)42(20-26-9-3-6-14-38-26)21-27-10-4-7-15-39-27/h3-11,14-19,30-31H,1-2,12-13,20-23H2,(H,41,44)(H,45,46).
What are the key properties of 3-[[2-[[2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetyl]amino]-5-(trifluoromethyl)benzoic acid?
3-[[2-[[2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetyl]amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 632.69 g/mol, XLogP of 6.04, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetyl]amino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 171527506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).