piperidin-4-ylmethyl 4-[[[2-[6-(4-ethylphenoxy)-3-pyridinyl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate

C29H39FN4O3 — CID 130453564

IUPACpiperidin-4-ylmethyl 4-[[[2-[6-(4-ethylphenoxy)-3-pyridinyl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate
SMILESCCc1ccc(Oc2ccc(C3CC3NCC3(F)CCN(C(=O)OCC4CCNCC4)CC3)cn2)cc1
InChIInChI=1S/C29H39FN4O3/c1-2-21-3-6-24(7-4-21)37-27-8-5-23(18-32-27)25-17-26(25)33-20-29(30)11-15-34(16-12-29)28(35)36-19-22-9-13-31-14-10-22/h3-8,18,22,25-26,31,33H,2,9-17,19-20H2,1H3
InChIKeyKTYFPVOJALGCGD-UHFFFAOYSA-N
MW510.65 g/mol
LogP4.82
Rot. Bonds9

About piperidin-4-ylmethyl 4-[[[2-[6-(4-ethylphenoxy)-3-pyridinyl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate

piperidin-4-ylmethyl 4-[[[2-[6-(4-ethylphenoxy)-3-pyridinyl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 130453564) has the molecular formula C29H39FN4O3 and a molecular weight of 510.65 g/mol. Its IUPAC name is piperidin-4-ylmethyl 4-[[[2-[6-(4-ethylphenoxy)-3-pyridinyl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Namepiperidin-4-ylmethyl 4-[[[2-[6-(4-ethylphenoxy)-3-pyridinyl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate
PubChem CID130453564
Molecular FormulaC29H39FN4O3
Molecular Weight510.65 g/mol
Exact Mass510.30
IUPAC Namepiperidin-4-ylmethyl 4-[[[2-[6-(4-ethylphenoxy)-3-pyridinyl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate
SMILESCCc1ccc(Oc2ccc(C3CC3NCC3(F)CCN(C(=O)OCC4CCNCC4)CC3)cn2)cc1
InChIInChI=1S/C29H39FN4O3/c1-2-21-3-6-24(7-4-21)37-27-8-5-23(18-32-27)25-17-26(25)33-20-29(30)11-15-34(16-12-29)28(35)36-19-22-9-13-31-14-10-22/h3-8,18,22,25-26,31,33H,2,9-17,19-20H2,1H3
InChIKeyKTYFPVOJALGCGD-UHFFFAOYSA-N
XLogP4.82
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.65
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of piperidin-4-ylmethyl 4-[[[2-[6-(4-ethylphenoxy)-3-pyridinyl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of piperidin-4-ylmethyl 4-[[[2-[6-(4-ethylphenoxy)-3-pyridinyl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate (CID 130453564) is piperidin-4-ylmethyl 4-[[[2-[6-(4-ethylphenoxy)-3-pyridinyl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for piperidin-4-ylmethyl 4-[[[2-[6-(4-ethylphenoxy)-3-pyridinyl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for piperidin-4-ylmethyl 4-[[[2-[6-(4-ethylphenoxy)-3-pyridinyl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate is CCc1ccc(Oc2ccc(C3CC3NCC3(F)CCN(C(=O)OCC4CCNCC4)CC3)cn2)cc1.
What is the InChIKey of piperidin-4-ylmethyl 4-[[[2-[6-(4-ethylphenoxy)-3-pyridinyl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is KTYFPVOJALGCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN4O3/c1-2-21-3-6-24(7-4-21)37-27-8-5-23(18-32-27)25-17-26(25)33-20-29(30)11-15-34(16-12-29)28(35)36-19-22-9-13-31-14-10-22/h3-8,18,22,25-26,31,33H,2,9-17,19-20H2,1H3.
What are the key properties of piperidin-4-ylmethyl 4-[[[2-[6-(4-ethylphenoxy)-3-pyridinyl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate?
piperidin-4-ylmethyl 4-[[[2-[6-(4-ethylphenoxy)-3-pyridinyl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 510.65 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-ylmethyl 4-[[[2-[6-(4-ethylphenoxy)-3-pyridinyl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 130453564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).