2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]-methylamino]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid

C26H31F4N3O3 — CID 75204483

IUPAC2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]-methylamino]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
SMILESCOc1ccc(F)c(N2CCC(N(C)c3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)CC2)c1
InChIInChI=1S/C26H31F4N3O3/c1-31(19-9-11-32(12-10-19)24-15-22(36-2)7-8-23(24)27)18-3-5-20(6-4-18)33-16-17(26(28,29)30)13-21(33)14-25(34)35/h3-8,15,17,19,21H,9-14,16H2,1-2H3,(H,34,35)/t17-,21-/m1/s1
InChIKeyCBGDAPVAQHKPJP-DYESRHJHSA-N
MW509.54 g/mol
LogP5.17
Rot. Bonds7

About 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]-methylamino]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid

2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]-methylamino]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (PubChem CID 75204483) has the molecular formula C26H31F4N3O3 and a molecular weight of 509.54 g/mol. Its IUPAC name is 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]-methylamino]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]-methylamino]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
PubChem CID75204483
Molecular FormulaC26H31F4N3O3
Molecular Weight509.54 g/mol
Exact Mass509.23
IUPAC Name2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]-methylamino]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
SMILESCOc1ccc(F)c(N2CCC(N(C)c3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)CC2)c1
InChIInChI=1S/C26H31F4N3O3/c1-31(19-9-11-32(12-10-19)24-15-22(36-2)7-8-23(24)27)18-3-5-20(6-4-18)33-16-17(26(28,29)30)13-21(33)14-25(34)35/h3-8,15,17,19,21H,9-14,16H2,1-2H3,(H,34,35)/t17-,21-/m1/s1
InChIKeyCBGDAPVAQHKPJP-DYESRHJHSA-N
XLogP5.17
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.54
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]-methylamino]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]-methylamino]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (CID 75204483) is 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]-methylamino]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]-methylamino]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]-methylamino]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is COc1ccc(F)c(N2CCC(N(C)c3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)CC2)c1.
What is the InChIKey of 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]-methylamino]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is CBGDAPVAQHKPJP-DYESRHJHSA-N. The full InChI is InChI=1S/C26H31F4N3O3/c1-31(19-9-11-32(12-10-19)24-15-22(36-2)7-8-23(24)27)18-3-5-20(6-4-18)33-16-17(26(28,29)30)13-21(33)14-25(34)35/h3-8,15,17,19,21H,9-14,16H2,1-2H3,(H,34,35)/t17-,21-/m1/s1.
What are the key properties of 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]-methylamino]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid?
2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]-methylamino]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 509.54 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]-methylamino]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 75204483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).