2-[(2S,5R,6S)-5-(cyclopentylmethylamino)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid

C20H26F3NO3 — CID 71009058

IUPAC2-[(2S,5R,6S)-5-(cyclopentylmethylamino)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@@H](NCC2CCCC2)[C@H](c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C20H26F3NO3/c21-20(22,23)15-7-5-14(6-8-15)19-17(24-12-13-3-1-2-4-13)10-9-16(27-19)11-18(25)26/h5-8,13,16-17,19,24H,1-4,9-12H2,(H,25,26)/t16-,17+,19-/m0/s1
InChIKeyHABONDMCBMQZEI-SCTDSRPQSA-N
MW385.43 g/mol
LogP4.55
Rot. Bonds6

About 2-[(2S,5R,6S)-5-(cyclopentylmethylamino)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid

2-[(2S,5R,6S)-5-(cyclopentylmethylamino)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid (PubChem CID 71009058) has the molecular formula C20H26F3NO3 and a molecular weight of 385.43 g/mol. Its IUPAC name is 2-[(2S,5R,6S)-5-(cyclopentylmethylamino)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5R,6S)-5-(cyclopentylmethylamino)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid
PubChem CID71009058
Molecular FormulaC20H26F3NO3
Molecular Weight385.43 g/mol
Exact Mass385.19
IUPAC Name2-[(2S,5R,6S)-5-(cyclopentylmethylamino)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@@H](NCC2CCCC2)[C@H](c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C20H26F3NO3/c21-20(22,23)15-7-5-14(6-8-15)19-17(24-12-13-3-1-2-4-13)10-9-16(27-19)11-18(25)26/h5-8,13,16-17,19,24H,1-4,9-12H2,(H,25,26)/t16-,17+,19-/m0/s1
InChIKeyHABONDMCBMQZEI-SCTDSRPQSA-N
XLogP4.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclohexyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 55447256
(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid
CID 15205306
2-[4-[2-cyclohexylethyl(cyclohexylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 77386396
ethyl 2-[(1R,3S,4R)-4-(cycloheptylamino)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetate
CID 67129622
2-[(1R,3S,4R)-4-[2-cyclohexylethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 53346408
cyclopropane;2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
CID 143215802
2-cyclopentyl-N-[2,6-dimethyl-4-[2-[4-(trifluoromethyl)phenyl]thiomorpholin-4-yl]phenyl]acetamide
CID 11525804
[4-fluoro-5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methanol
CID 123937249
2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid
CID 53344778
2-(cyclobutylmethylamino)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 60901206
N-[(2R,4R,4aS,8aR)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide
CID 110152954
2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 53344777

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,6S)-5-(cyclopentylmethylamino)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,5R,6S)-5-(cyclopentylmethylamino)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid (CID 71009058) is 2-[(2S,5R,6S)-5-(cyclopentylmethylamino)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5R,6S)-5-(cyclopentylmethylamino)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,5R,6S)-5-(cyclopentylmethylamino)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid is O=C(O)C[C@@H]1CC[C@@H](NCC2CCCC2)[C@H](c2ccc(C(F)(F)F)cc2)O1.
What is the InChIKey of 2-[(2S,5R,6S)-5-(cyclopentylmethylamino)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid?
The InChIKey is HABONDMCBMQZEI-SCTDSRPQSA-N. The full InChI is InChI=1S/C20H26F3NO3/c21-20(22,23)15-7-5-14(6-8-15)19-17(24-12-13-3-1-2-4-13)10-9-16(27-19)11-18(25)26/h5-8,13,16-17,19,24H,1-4,9-12H2,(H,25,26)/t16-,17+,19-/m0/s1.
What are the key properties of 2-[(2S,5R,6S)-5-(cyclopentylmethylamino)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid?
2-[(2S,5R,6S)-5-(cyclopentylmethylamino)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid has a molecular weight of 385.43 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,6S)-5-(cyclopentylmethylamino)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid is sourced from PubChem (CID 71009058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).