2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

C28H33F3N4O3 — CID 135312332

IUPAC2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)N2CCC(Cc3ccc4c(n3)NCCC4)CC2)C1
InChIInChI=1S/C28H33F3N4O3/c29-28(30,31)22-6-3-19(4-7-22)24(27(37)38)35-15-11-21(17-35)26(36)34-13-9-18(10-14-34)16-23-8-5-20-2-1-12-32-25(20)33-23/h3-8,18,21,24H,1-2,9-17H2,(H,32,33)(H,37,38)/t21-,24?/m1/s1
InChIKeyVRIWDBDVENOUTI-CILPGNKCSA-N
MW530.59 g/mol
LogP4.39
Rot. Bonds6

About 2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 135312332) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is 2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
PubChem CID135312332
Molecular FormulaC28H33F3N4O3
Molecular Weight530.59 g/mol
Exact Mass530.25
IUPAC Name2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)N2CCC(Cc3ccc4c(n3)NCCC4)CC2)C1
InChIInChI=1S/C28H33F3N4O3/c29-28(30,31)22-6-3-19(4-7-22)24(27(37)38)35-15-11-21(17-35)26(36)34-13-9-18(10-14-34)16-23-8-5-20-2-1-12-32-25(20)33-23/h3-8,18,21,24H,1-2,9-17H2,(H,32,33)(H,37,38)/t21-,24?/m1/s1
InChIKeyVRIWDBDVENOUTI-CILPGNKCSA-N
XLogP4.39
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 135312332) is 2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is O=C(O)C(c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(=O)N2CCC(Cc3ccc4c(n3)NCCC4)CC2)C1.
What is the InChIKey of 2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is VRIWDBDVENOUTI-CILPGNKCSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c29-28(30,31)22-6-3-19(4-7-22)24(27(37)38)35-15-11-21(17-35)26(36)34-13-9-18(10-14-34)16-23-8-5-20-2-1-12-32-25(20)33-23/h3-8,18,21,24H,1-2,9-17H2,(H,32,33)(H,37,38)/t21-,24?/m1/s1.
What are the key properties of 2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 530.59 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 135312332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).