2-[4-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]acetic acid

C22H31FN4O3 — CID 135312449

IUPAC2-[4-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(F)(C(=O)N2CCC(Cc3ccc4c(n3)NCCC4)CC2)CC1
InChIInChI=1S/C22H31FN4O3/c23-22(7-12-26(13-8-22)15-19(28)29)21(30)27-10-5-16(6-11-27)14-18-4-3-17-2-1-9-24-20(17)25-18/h3-4,16H,1-2,5-15H2,(H,24,25)(H,28,29)
InChIKeyJBSMJNQJWNBQPX-UHFFFAOYSA-N
MW418.51 g/mol
LogP2.11
Rot. Bonds5

About 2-[4-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]acetic acid

2-[4-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]acetic acid (PubChem CID 135312449) has the molecular formula C22H31FN4O3 and a molecular weight of 418.51 g/mol. Its IUPAC name is 2-[4-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]acetic acid
PubChem CID135312449
Molecular FormulaC22H31FN4O3
Molecular Weight418.51 g/mol
Exact Mass418.24
IUPAC Name2-[4-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(F)(C(=O)N2CCC(Cc3ccc4c(n3)NCCC4)CC2)CC1
InChIInChI=1S/C22H31FN4O3/c23-22(7-12-26(13-8-22)15-19(28)29)21(30)27-10-5-16(6-11-27)14-18-4-3-17-2-1-9-24-20(17)25-18/h3-4,16H,1-2,5-15H2,(H,24,25)(H,28,29)
InChIKeyJBSMJNQJWNBQPX-UHFFFAOYSA-N
XLogP2.11
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]acetic acid (CID 135312449) is 2-[4-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(F)(C(=O)N2CCC(Cc3ccc4c(n3)NCCC4)CC2)CC1.
What is the InChIKey of 2-[4-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]acetic acid?
The InChIKey is JBSMJNQJWNBQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O3/c23-22(7-12-26(13-8-22)15-19(28)29)21(30)27-10-5-16(6-11-27)14-18-4-3-17-2-1-9-24-20(17)25-18/h3-4,16H,1-2,5-15H2,(H,24,25)(H,28,29).
What are the key properties of 2-[4-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]acetic acid?
2-[4-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]acetic acid has a molecular weight of 418.51 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 135312449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).