3-[[cyclopropyl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid

C29H33F6NO3 — CID 118340438

IUPAC3-[[cyclopropyl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC1(C)C(NC(c2ccc3c(C(F)(F)F)c(OC4CCC(C(F)(F)F)CC4)ccc3c2)C2CC2)CC1C(=O)O
InChIInChI=1S/C29H33F6NO3/c1-27(2)21(26(37)38)14-23(27)36-25(15-3-4-15)17-5-11-20-16(13-17)6-12-22(24(20)29(33,34)35)39-19-9-7-18(8-10-19)28(30,31)32/h5-6,11-13,15,18-19,21,23,25,36H,3-4,7-10,14H2,1-2H3,(H,37,38)
InChIKeyONPXIMMNUNAWHH-UHFFFAOYSA-N
MW557.58 g/mol
LogP7.90
Rot. Bonds7

About 3-[[cyclopropyl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid

3-[[cyclopropyl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 118340438) has the molecular formula C29H33F6NO3 and a molecular weight of 557.58 g/mol. Its IUPAC name is 3-[[cyclopropyl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[cyclopropyl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID118340438
Molecular FormulaC29H33F6NO3
Molecular Weight557.58 g/mol
Exact Mass557.24
IUPAC Name3-[[cyclopropyl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC1(C)C(NC(c2ccc3c(C(F)(F)F)c(OC4CCC(C(F)(F)F)CC4)ccc3c2)C2CC2)CC1C(=O)O
InChIInChI=1S/C29H33F6NO3/c1-27(2)21(26(37)38)14-23(27)36-25(15-3-4-15)17-5-11-20-16(13-17)6-12-22(24(20)29(33,34)35)39-19-9-7-18(8-10-19)28(30,31)32/h5-6,11-13,15,18-19,21,23,25,36H,3-4,7-10,14H2,1-2H3,(H,37,38)
InChIKeyONPXIMMNUNAWHH-UHFFFAOYSA-N
XLogP7.90
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.58
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[cyclopropyl-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 90026730
trans-(1S,3R)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid
CID 73292177
(3S)-2,2-dimethyl-3-[2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid
CID 90025468
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
methyl 2,2-dimethyl-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclobutane-1-carboxylate
CID 123182884
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
2-[(1S,3S)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutyl]acetic acid
CID 134292462
9-[1-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90025905
2,2-dimethyl-3-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid
CID 73294145
4-[1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]ethyl]cyclohexane-1-carboxylic acid
CID 118340417
4-[[(1R)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]amino]cyclohexane-1-carboxylic acid
CID 73292730
2,2-dimethyl-3-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid
CID 147388689

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[cyclopropyl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 118340438) is 3-[[cyclopropyl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[cyclopropyl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[cyclopropyl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid is CC1(C)C(NC(c2ccc3c(C(F)(F)F)c(OC4CCC(C(F)(F)F)CC4)ccc3c2)C2CC2)CC1C(=O)O.
What is the InChIKey of 3-[[cyclopropyl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is ONPXIMMNUNAWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F6NO3/c1-27(2)21(26(37)38)14-23(27)36-25(15-3-4-15)17-5-11-20-16(13-17)6-12-22(24(20)29(33,34)35)39-19-9-7-18(8-10-19)28(30,31)32/h5-6,11-13,15,18-19,21,23,25,36H,3-4,7-10,14H2,1-2H3,(H,37,38).
What are the key properties of 3-[[cyclopropyl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
3-[[cyclopropyl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 557.58 g/mol, XLogP of 7.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 118340438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).