cis-(1S,3R)-3-[[[(1S)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]methyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C29H38F3NO3 — CID 162602594

IUPACcis-(1S,3R)-3-[[[(1S)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]methyl]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCC1CCC(Oc2ccc3ccc([C@H](C)NC[C@@H]4C[C@H](C(=O)O)C4(C)C)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C29H38F3NO3/c1-5-18-6-11-22(12-7-18)36-25-13-10-19-8-9-20(14-23(19)26(25)29(30,31)32)17(2)33-16-21-15-24(27(34)35)28(21,3)4/h8-10,13-14,17-18,21-22,24,33H,5-7,11-12,15-16H2,1-4H3,(H,34,35)/t17-,18?,21-,22?,24+/m0/s1
InChIKeyZOVKFVIJWIIWKL-KZRRAVIISA-N
MW505.62 g/mol
LogP7.60
Rot. Bonds8

About cis-(1S,3R)-3-[[[(1S)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]methyl]-2,2-dimethylcyclobutane-1-carboxylic acid

cis-(1S,3R)-3-[[[(1S)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]methyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 162602594) has the molecular formula C29H38F3NO3 and a molecular weight of 505.62 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[[(1S)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]methyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[[(1S)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]methyl]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID162602594
Molecular FormulaC29H38F3NO3
Molecular Weight505.62 g/mol
Exact Mass505.28
IUPAC Namecis-(1S,3R)-3-[[[(1S)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]methyl]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCC1CCC(Oc2ccc3ccc([C@H](C)NC[C@@H]4C[C@H](C(=O)O)C4(C)C)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C29H38F3NO3/c1-5-18-6-11-22(12-7-18)36-25-13-10-19-8-9-20(14-23(19)26(25)29(30,31)32)17(2)33-16-21-15-24(27(34)35)28(21,3)4/h8-10,13-14,17-18,21-22,24,33H,5-7,11-12,15-16H2,1-4H3,(H,34,35)/t17-,18?,21-,22?,24+/m0/s1
InChIKeyZOVKFVIJWIIWKL-KZRRAVIISA-N
XLogP7.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1S,3R)-3-[[[(1S)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]methyl]-2,2-dimethylcyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1S,3S)-2,2-dimethyl-3-[[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]cyclobutane-1-carboxylic acid
CID 73293064
trans-(1S,3R)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid
CID 73292177
2,2-dimethyl-3-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid
CID 147388689
4-[1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethylamino]cyclohexane-1-carboxylic acid
CID 73292734
trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid
CID 159992242
4-[(2S)-2-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid
CID 162059372
2-[(1S,3S)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutyl]acetic acid
CID 134292462
4-[[(1R)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]amino]cyclohexane-1-carboxylic acid
CID 73292730
2,2-dimethyl-3-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid
CID 73294145
methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 118235923
9-[(1R)-1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90051420
3-[[cyclopropyl-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 90026730

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[[(1S)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]methyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[[(1S)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]methyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 162602594) is cis-(1S,3R)-3-[[[(1S)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]methyl]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[[(1S)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]methyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[[(1S)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]methyl]-2,2-dimethylcyclobutane-1-carboxylic acid is CCC1CCC(Oc2ccc3ccc([C@H](C)NC[C@@H]4C[C@H](C(=O)O)C4(C)C)cc3c2C(F)(F)F)CC1.
What is the InChIKey of cis-(1S,3R)-3-[[[(1S)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]methyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is ZOVKFVIJWIIWKL-KZRRAVIISA-N. The full InChI is InChI=1S/C29H38F3NO3/c1-5-18-6-11-22(12-7-18)36-25-13-10-19-8-9-20(14-23(19)26(25)29(30,31)32)17(2)33-16-21-15-24(27(34)35)28(21,3)4/h8-10,13-14,17-18,21-22,24,33H,5-7,11-12,15-16H2,1-4H3,(H,34,35)/t17-,18?,21-,22?,24+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[[(1S)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]methyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
cis-(1S,3R)-3-[[[(1S)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]methyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 505.62 g/mol, XLogP of 7.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[[(1S)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]methyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 162602594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).