piperidin-4-ylmethyl N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]carbamate

C20H20ClF3N4O3 — CID 87941059

IUPACpiperidin-4-ylmethyl N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]carbamate
SMILESO=C(Nc1ccccc1N(C(=O)C(F)(F)F)c1ccc(Cl)cn1)OCC1CCNCC1
InChIInChI=1S/C20H20ClF3N4O3/c21-14-5-6-17(26-11-14)28(18(29)20(22,23)24)16-4-2-1-3-15(16)27-19(30)31-12-13-7-9-25-10-8-13/h1-6,11,13,25H,7-10,12H2,(H,27,30)
InChIKeyUQANFWBYBVXGEA-UHFFFAOYSA-N
MW456.85 g/mol
LogP4.51
Rot. Bonds5

About piperidin-4-ylmethyl N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]carbamate

piperidin-4-ylmethyl N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]carbamate (PubChem CID 87941059) has the molecular formula C20H20ClF3N4O3 and a molecular weight of 456.85 g/mol. Its IUPAC name is piperidin-4-ylmethyl N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]carbamate.

Molecular Properties

Compound Namepiperidin-4-ylmethyl N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]carbamate
PubChem CID87941059
Molecular FormulaC20H20ClF3N4O3
Molecular Weight456.85 g/mol
Exact Mass456.12
IUPAC Namepiperidin-4-ylmethyl N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]carbamate
SMILESO=C(Nc1ccccc1N(C(=O)C(F)(F)F)c1ccc(Cl)cn1)OCC1CCNCC1
InChIInChI=1S/C20H20ClF3N4O3/c21-14-5-6-17(26-11-14)28(18(29)20(22,23)24)16-4-2-1-3-15(16)27-19(30)31-12-13-7-9-25-10-8-13/h1-6,11,13,25H,7-10,12H2,(H,27,30)
InChIKeyUQANFWBYBVXGEA-UHFFFAOYSA-N
XLogP4.51
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.85
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of piperidin-4-ylmethyl N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]carbamate?
The IUPAC name of piperidin-4-ylmethyl N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]carbamate (CID 87941059) is piperidin-4-ylmethyl N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]carbamate.
What is the SMILES notation for piperidin-4-ylmethyl N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]carbamate?
The canonical SMILES for piperidin-4-ylmethyl N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]carbamate is O=C(Nc1ccccc1N(C(=O)C(F)(F)F)c1ccc(Cl)cn1)OCC1CCNCC1.
What is the InChIKey of piperidin-4-ylmethyl N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]carbamate?
The InChIKey is UQANFWBYBVXGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O3/c21-14-5-6-17(26-11-14)28(18(29)20(22,23)24)16-4-2-1-3-15(16)27-19(30)31-12-13-7-9-25-10-8-13/h1-6,11,13,25H,7-10,12H2,(H,27,30).
What are the key properties of piperidin-4-ylmethyl N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]carbamate?
piperidin-4-ylmethyl N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]carbamate has a molecular weight of 456.85 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-ylmethyl N-[2-[(5-chloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]phenyl]carbamate is sourced from PubChem (CID 87941059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).