2-[4-(carboxymethyl)phenyl]acetic acid;(1S)-N-methyl-1-phenyl-1-[4-(trifluoromethyl)phenoxy]methanamine;(3R)-3-phenyl-N-[2-[4-[2-[[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]ethyl]phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

C83H82F12N4O8 — CID 158630459

IUPAC2-[4-(carboxymethyl)phenyl]acetic acid;(1S)-N-methyl-1-phenyl-1-[4-(trifluoromethyl)phenoxy]methanamine;(3R)-3-phenyl-N-[2-[4-[2-[[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]ethyl]phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESCN[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.FC(F)(F)c1ccc(O[C@H](CCNCCc2ccc(CCNCC[C@@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)cc2)c2ccccc2)cc1.NCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.O=C(O)Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C42H42F6N2O2.C16H16F3NO.C15H14F3NO.C10H10O4/c43-41(44,45)35-15-19-37(20-16-35)51-39(33-7-3-1-4-8-33)25-29-49-27-23-31-11-13-32(14-12-31)24-28-50-30-26-40(34-9-5-2-6-10-34)52-38-21-17-36(18-22-38)42(46,47)48;17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12;1-19-14(11-5-3-2-4-6-11)20-13-9-7-12(8-10-13)15(16,17)18;11-9(12)5-7-1-2-8(4-3-7)6-10(13)14/h1-22,39-40,49-50H,23-30H2;1-9,15H,10-11,20H2;2-10,14,19H,1H3;1-4H,5-6H2,(H,11,12)(H,13,14)/t39-,40-;15-;14-;/m110./s1
InChIKeyHZCYNXPDRJPMJL-CDOXIOBWSA-N
MW1491.56 g/mol
LogP19.53
Rot. Bonds31

About 2-[4-(carboxymethyl)phenyl]acetic acid;(1S)-N-methyl-1-phenyl-1-[4-(trifluoromethyl)phenoxy]methanamine;(3R)-3-phenyl-N-[2-[4-[2-[[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]ethyl]phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

2-[4-(carboxymethyl)phenyl]acetic acid;(1S)-N-methyl-1-phenyl-1-[4-(trifluoromethyl)phenoxy]methanamine;(3R)-3-phenyl-N-[2-[4-[2-[[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]ethyl]phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (PubChem CID 158630459) has the molecular formula C83H82F12N4O8 and a molecular weight of 1491.56 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)phenyl]acetic acid;(1S)-N-methyl-1-phenyl-1-[4-(trifluoromethyl)phenoxy]methanamine;(3R)-3-phenyl-N-[2-[4-[2-[[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]ethyl]phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.

Molecular Properties

Compound Name2-[4-(carboxymethyl)phenyl]acetic acid;(1S)-N-methyl-1-phenyl-1-[4-(trifluoromethyl)phenoxy]methanamine;(3R)-3-phenyl-N-[2-[4-[2-[[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]ethyl]phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
PubChem CID158630459
Molecular FormulaC83H82F12N4O8
Molecular Weight1491.56 g/mol
Exact Mass1490.59
IUPAC Name2-[4-(carboxymethyl)phenyl]acetic acid;(1S)-N-methyl-1-phenyl-1-[4-(trifluoromethyl)phenoxy]methanamine;(3R)-3-phenyl-N-[2-[4-[2-[[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]ethyl]phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESCN[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.FC(F)(F)c1ccc(O[C@H](CCNCCc2ccc(CCNCC[C@@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)cc2)c2ccccc2)cc1.NCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.O=C(O)Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C42H42F6N2O2.C16H16F3NO.C15H14F3NO.C10H10O4/c43-41(44,45)35-15-19-37(20-16-35)51-39(33-7-3-1-4-8-33)25-29-49-27-23-31-11-13-32(14-12-31)24-28-50-30-26-40(34-9-5-2-6-10-34)52-38-21-17-36(18-22-38)42(46,47)48;17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12;1-19-14(11-5-3-2-4-6-11)20-13-9-7-12(8-10-13)15(16,17)18;11-9(12)5-7-1-2-8(4-3-7)6-10(13)14/h1-22,39-40,49-50H,23-30H2;1-9,15H,10-11,20H2;2-10,14,19H,1H3;1-4H,5-6H2,(H,11,12)(H,13,14)/t39-,40-;15-;14-;/m110./s1
InChIKeyHZCYNXPDRJPMJL-CDOXIOBWSA-N
XLogP19.53
TPSA173.63 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001491.56
LogP ≤ 519.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[4-(carboxymethyl)phenyl]acetic acid;(1S)-N-methyl-1-phenyl-1-[4-(trifluoromethyl)phenoxy]methanamine;(3R)-3-phenyl-N-[2-[4-[2-[[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]ethyl]phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine with MolForge

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Related Compounds

N',N'-bis[[4-(3-phenylpropoxy)phenyl]methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796768
N',N'-bis[[4-(2-phenylethoxy)phenyl]methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796769
N',N'-bis[[4-[(4-tert-butylphenyl)methoxy]phenyl]methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796776
N',N'-bis[[4-[(4-methylphenyl)methoxy]phenyl]methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 49796783
Fluoxetine hydrochloride:benzoic acid cocrystal (1:1)
CID 139119300
Fluoxetine hydrochloride:succinic acid cocrystal (2:1)
CID 139119302
2-[3-[4-Ethoxy-3-[[[3-fluoro-4-(trifluoromethyl)phenyl]methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid
CID 9935935
3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic Acid
CID 11519332
3-[[4-[4,4,4-trifluoro-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]benzoyl]amino]propanoic Acid
CID 11526698
3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic Acid
CID 11540583
Racemic 3-{4-[1-(4'-trifluoromethyl-biphenyl-4-yloxy)-propyl]-benzoylamino}-propionic acid
CID 11554614
3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]benzoyl]amino]propanoic Acid
CID 11554852

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)phenyl]acetic acid;(1S)-N-methyl-1-phenyl-1-[4-(trifluoromethyl)phenoxy]methanamine;(3R)-3-phenyl-N-[2-[4-[2-[[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]ethyl]phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The IUPAC name of 2-[4-(carboxymethyl)phenyl]acetic acid;(1S)-N-methyl-1-phenyl-1-[4-(trifluoromethyl)phenoxy]methanamine;(3R)-3-phenyl-N-[2-[4-[2-[[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]ethyl]phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (CID 158630459) is 2-[4-(carboxymethyl)phenyl]acetic acid;(1S)-N-methyl-1-phenyl-1-[4-(trifluoromethyl)phenoxy]methanamine;(3R)-3-phenyl-N-[2-[4-[2-[[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]ethyl]phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.
What is the SMILES notation for 2-[4-(carboxymethyl)phenyl]acetic acid;(1S)-N-methyl-1-phenyl-1-[4-(trifluoromethyl)phenoxy]methanamine;(3R)-3-phenyl-N-[2-[4-[2-[[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]ethyl]phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The canonical SMILES for 2-[4-(carboxymethyl)phenyl]acetic acid;(1S)-N-methyl-1-phenyl-1-[4-(trifluoromethyl)phenoxy]methanamine;(3R)-3-phenyl-N-[2-[4-[2-[[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]ethyl]phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is CN[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.FC(F)(F)c1ccc(O[C@H](CCNCCc2ccc(CCNCC[C@@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)cc2)c2ccccc2)cc1.NCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.O=C(O)Cc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(carboxymethyl)phenyl]acetic acid;(1S)-N-methyl-1-phenyl-1-[4-(trifluoromethyl)phenoxy]methanamine;(3R)-3-phenyl-N-[2-[4-[2-[[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]ethyl]phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The InChIKey is HZCYNXPDRJPMJL-CDOXIOBWSA-N. The full InChI is InChI=1S/C42H42F6N2O2.C16H16F3NO.C15H14F3NO.C10H10O4/c43-41(44,45)35-15-19-37(20-16-35)51-39(33-7-3-1-4-8-33)25-29-49-27-23-31-11-13-32(14-12-31)24-28-50-30-26-40(34-9-5-2-6-10-34)52-38-21-17-36(18-22-38)42(46,47)48;17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12;1-19-14(11-5-3-2-4-6-11)20-13-9-7-12(8-10-13)15(16,17)18;11-9(12)5-7-1-2-8(4-3-7)6-10(13)14/h1-22,39-40,49-50H,23-30H2;1-9,15H,10-11,20H2;2-10,14,19H,1H3;1-4H,5-6H2,(H,11,12)(H,13,14)/t39-,40-;15-;14-;/m110./s1.
What are the key properties of 2-[4-(carboxymethyl)phenyl]acetic acid;(1S)-N-methyl-1-phenyl-1-[4-(trifluoromethyl)phenoxy]methanamine;(3R)-3-phenyl-N-[2-[4-[2-[[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]ethyl]phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
2-[4-(carboxymethyl)phenyl]acetic acid;(1S)-N-methyl-1-phenyl-1-[4-(trifluoromethyl)phenoxy]methanamine;(3R)-3-phenyl-N-[2-[4-[2-[[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]ethyl]phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine has a molecular weight of 1491.56 g/mol, XLogP of 19.53, 31 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)phenyl]acetic acid;(1S)-N-methyl-1-phenyl-1-[4-(trifluoromethyl)phenoxy]methanamine;(3R)-3-phenyl-N-[2-[4-[2-[[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]ethyl]phenyl]ethyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is sourced from PubChem (CID 158630459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).