piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-(4-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate

C28H37FN4O3 — CID 130453558

IUPACpiperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-(4-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2ccc(C3CC3NCC3(F)CCN(C(=O)OCC4CCNCC4)CC3)cn2)cc1
InChIInChI=1S/C28H37FN4O3/c1-35-23-5-2-21(3-6-23)25-7-4-22(17-31-25)24-16-26(24)32-19-28(29)10-14-33(15-11-28)27(34)36-18-20-8-12-30-13-9-20/h2-7,17,20,24,26,30,32H,8-16,18-19H2,1H3
InChIKeyVZPJXVPMKCTZJC-UHFFFAOYSA-N
MW496.63 g/mol
LogP4.14
Rot. Bonds8

About piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-(4-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate

piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-(4-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 130453558) has the molecular formula C28H37FN4O3 and a molecular weight of 496.63 g/mol. Its IUPAC name is piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-(4-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepiperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-(4-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate
PubChem CID130453558
Molecular FormulaC28H37FN4O3
Molecular Weight496.63 g/mol
Exact Mass496.28
IUPAC Namepiperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-(4-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2ccc(C3CC3NCC3(F)CCN(C(=O)OCC4CCNCC4)CC3)cn2)cc1
InChIInChI=1S/C28H37FN4O3/c1-35-23-5-2-21(3-6-23)25-7-4-22(17-31-25)24-16-26(24)32-19-28(29)10-14-33(15-11-28)27(34)36-18-20-8-12-30-13-9-20/h2-7,17,20,24,26,30,32H,8-16,18-19H2,1H3
InChIKeyVZPJXVPMKCTZJC-UHFFFAOYSA-N
XLogP4.14
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.14
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-fluoro-4-[[[2-[6-(4-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-(4-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate (CID 130453558) is piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-(4-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-(4-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-(4-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate is COc1ccc(-c2ccc(C3CC3NCC3(F)CCN(C(=O)OCC4CCNCC4)CC3)cn2)cc1.
What is the InChIKey of piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-(4-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is VZPJXVPMKCTZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O3/c1-35-23-5-2-21(3-6-23)25-7-4-22(17-31-25)24-16-26(24)32-19-28(29)10-14-33(15-11-28)27(34)36-18-20-8-12-30-13-9-20/h2-7,17,20,24,26,30,32H,8-16,18-19H2,1H3.
What are the key properties of piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-(4-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate?
piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-(4-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 496.63 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-ylmethyl 4-fluoro-4-[[[2-[6-(4-methoxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 130453558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).