(3S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-3-cyclopropylpropanoic acid

C26H27F6NO3 — CID 118301883

IUPAC(3S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)C[C@H](c1cccc(OC2CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CC2)c1)C1CC1
InChIInChI=1S/C26H27F6NO3/c27-25(28,29)19-6-7-23(26(30,31)32)18(12-19)15-33-10-8-20(9-11-33)36-21-3-1-2-17(13-21)22(14-24(34)35)16-4-5-16/h1-3,6-7,12-13,16,20,22H,4-5,8-11,14-15H2,(H,34,35)/t22-/m0/s1
InChIKeyHJHIQRWEGWXRSB-QFIPXVFZSA-N
MW515.49 g/mol
LogP6.74
Rot. Bonds8

About (3S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-3-cyclopropylpropanoic acid

(3S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-3-cyclopropylpropanoic acid (PubChem CID 118301883) has the molecular formula C26H27F6NO3 and a molecular weight of 515.49 g/mol. Its IUPAC name is (3S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-3-cyclopropylpropanoic acid
PubChem CID118301883
Molecular FormulaC26H27F6NO3
Molecular Weight515.49 g/mol
Exact Mass515.19
IUPAC Name(3S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)C[C@H](c1cccc(OC2CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CC2)c1)C1CC1
InChIInChI=1S/C26H27F6NO3/c27-25(28,29)19-6-7-23(26(30,31)32)18(12-19)15-33-10-8-20(9-11-33)36-21-3-1-2-17(13-21)22(14-24(34)35)16-4-5-16/h1-3,6-7,12-13,16,20,22H,4-5,8-11,14-15H2,(H,34,35)/t22-/m0/s1
InChIKeyHJHIQRWEGWXRSB-QFIPXVFZSA-N
XLogP6.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.49
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-((S)-1-(8-(trifluoromethyl)-7-((1s,4R)-4-(trifluoromethyl)cyclohexyloxy)naphthalen-2-yl)ethyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027494
1-[[2-Methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 49830722
(2S,3R)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
CID 91827421
(3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 162668378
3-[2-Fluoro-4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]propanoic acid
CID 58230552
1-[[5-(Trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid
CID 73051498
1-[(2-Cyclohexyloxy-4-methylnaphthalen-1-yl)methyl]piperidine-4-carboxylic acid
CID 77846755
9-((6-((cis-4-Methylcyclohexyl)oxy)-5-(trifluoromethyl)naphthalen-2-yl)methyl)-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90026794
9-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90027134
8-[(1R)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027357
9-[7-(cis-4-Methyl-cyclohexyloxy)-8-trifluoromethyl-naphthalen-2-ylmethyl]-9-aza-bicyclo[3.3.1]nonane-3-carboxylic acid
CID 90027598
8-{(S)-1-[7-(cis-4-methyl-cyclohexyloxy)-8-trifluoromethyl-naphthalen-2-yl]-ethyl}-8-aza-bicyclo[3.2.1]octane-3-carboxylic acid
CID 90028310

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of (3S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-3-cyclopropylpropanoic acid (CID 118301883) is (3S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (3S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for (3S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-3-cyclopropylpropanoic acid is O=C(O)C[C@H](c1cccc(OC2CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CC2)c1)C1CC1.
What is the InChIKey of (3S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-3-cyclopropylpropanoic acid?
The InChIKey is HJHIQRWEGWXRSB-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27F6NO3/c27-25(28,29)19-6-7-23(26(30,31)32)18(12-19)15-33-10-8-20(9-11-33)36-21-3-1-2-17(13-21)22(14-24(34)35)16-4-5-16/h1-3,6-7,12-13,16,20,22H,4-5,8-11,14-15H2,(H,34,35)/t22-/m0/s1.
What are the key properties of (3S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-3-cyclopropylpropanoic acid?
(3S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-3-cyclopropylpropanoic acid has a molecular weight of 515.49 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 118301883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).