5-chloro-2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methylamino]propyl]benzoic acid

C19H25ClF3NO2 — CID 121303538

IUPAC5-chloro-2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methylamino]propyl]benzoic acid
SMILESCC(C)[C@H](NCC1CCC(C(F)(F)F)CC1)c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C19H25ClF3NO2/c1-11(2)17(15-8-7-14(20)9-16(15)18(25)26)24-10-12-3-5-13(6-4-12)19(21,22)23/h7-9,11-13,17,24H,3-6,10H2,1-2H3,(H,25,26)/t12?,13?,17-/m0/s1
InChIKeyIXXCLZRRGVAORX-FVKWTLKZSA-N
MW391.86 g/mol
LogP5.69
Rot. Bonds6

About 5-chloro-2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methylamino]propyl]benzoic acid

5-chloro-2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methylamino]propyl]benzoic acid (PubChem CID 121303538) has the molecular formula C19H25ClF3NO2 and a molecular weight of 391.86 g/mol. Its IUPAC name is 5-chloro-2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methylamino]propyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methylamino]propyl]benzoic acid
PubChem CID121303538
Molecular FormulaC19H25ClF3NO2
Molecular Weight391.86 g/mol
Exact Mass391.15
IUPAC Name5-chloro-2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methylamino]propyl]benzoic acid
SMILESCC(C)[C@H](NCC1CCC(C(F)(F)F)CC1)c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C19H25ClF3NO2/c1-11(2)17(15-8-7-14(20)9-16(15)18(25)26)24-10-12-3-5-13(6-4-12)19(21,22)23/h7-9,11-13,17,24H,3-6,10H2,1-2H3,(H,25,26)/t12?,13?,17-/m0/s1
InChIKeyIXXCLZRRGVAORX-FVKWTLKZSA-N
XLogP5.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.86
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-6-[2-[[4-(trifluoromethyl)cyclohexyl]methyl]hydrazinyl]pyridine-3-carboxylic acid
CID 175963003
1-(4-chlorophenyl)-N-(cyclohexylmethyl)-2-methylpropan-1-amine
CID 43234095
2-(5-chloro-2-methoxyphenyl)-2-(cyclopropylmethylamino)acetic acid
CID 112515035
2-(cyclopropylmethylamino)-2-(2,4-dichlorophenyl)acetamide
CID 60995676
5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
CID 61182658
N-(cyclobutylmethyl)-1-(2,4-dichlorophenyl)-1-fluoropropan-2-amine
CID 163651750
(R)-N-[1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpropane-2-sulfinamide
CID 167527880
4-[[(2-methyl-1-phenylpropyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79529940
4-chloro-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzoic acid
CID 61379355
1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122009563
2-[[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetic acid
CID 99784125
5-chloro-N-(cyclohexylmethyl)-2-fluorobenzamide
CID 60674706

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methylamino]propyl]benzoic acid?
The IUPAC name of 5-chloro-2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methylamino]propyl]benzoic acid (CID 121303538) is 5-chloro-2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methylamino]propyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methylamino]propyl]benzoic acid?
The canonical SMILES for 5-chloro-2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methylamino]propyl]benzoic acid is CC(C)[C@H](NCC1CCC(C(F)(F)F)CC1)c1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methylamino]propyl]benzoic acid?
The InChIKey is IXXCLZRRGVAORX-FVKWTLKZSA-N. The full InChI is InChI=1S/C19H25ClF3NO2/c1-11(2)17(15-8-7-14(20)9-16(15)18(25)26)24-10-12-3-5-13(6-4-12)19(21,22)23/h7-9,11-13,17,24H,3-6,10H2,1-2H3,(H,25,26)/t12?,13?,17-/m0/s1.
What are the key properties of 5-chloro-2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methylamino]propyl]benzoic acid?
5-chloro-2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methylamino]propyl]benzoic acid has a molecular weight of 391.86 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methylamino]propyl]benzoic acid is sourced from PubChem (CID 121303538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).