methyl N-[4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]phenyl]carbamate

C20H20ClF3N4O3 — CID 55804859

IUPACmethyl N-[4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C20H20ClF3N4O3/c1-31-19(30)27-15-4-2-14(3-5-15)26-18(29)12-6-8-28(9-7-12)17-16(21)10-13(11-25-17)20(22,23)24/h2-5,10-12H,6-9H2,1H3,(H,26,29)(H,27,30)
InChIKeyORJFBRTWDAJIAE-UHFFFAOYSA-N
MW456.85 g/mol
LogP4.79
Rot. Bonds4

About methyl N-[4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]phenyl]carbamate

methyl N-[4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]phenyl]carbamate (PubChem CID 55804859) has the molecular formula C20H20ClF3N4O3 and a molecular weight of 456.85 g/mol. Its IUPAC name is methyl N-[4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]phenyl]carbamate
PubChem CID55804859
Molecular FormulaC20H20ClF3N4O3
Molecular Weight456.85 g/mol
Exact Mass456.12
IUPAC Namemethyl N-[4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C20H20ClF3N4O3/c1-31-19(30)27-15-4-2-14(3-5-15)26-18(29)12-6-8-28(9-7-12)17-16(21)10-13(11-25-17)20(22,23)24/h2-5,10-12H,6-9H2,1H3,(H,26,29)(H,27,30)
InChIKeyORJFBRTWDAJIAE-UHFFFAOYSA-N
XLogP4.79
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.85
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]phenyl]carbamate (CID 55804859) is methyl N-[4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]phenyl]carbamate is COC(=O)Nc1ccc(NC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1.
What is the InChIKey of methyl N-[4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]phenyl]carbamate?
The InChIKey is ORJFBRTWDAJIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O3/c1-31-19(30)27-15-4-2-14(3-5-15)26-18(29)12-6-8-28(9-7-12)17-16(21)10-13(11-25-17)20(22,23)24/h2-5,10-12H,6-9H2,1H3,(H,26,29)(H,27,30).
What are the key properties of methyl N-[4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]phenyl]carbamate?
methyl N-[4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]phenyl]carbamate has a molecular weight of 456.85 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 55804859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).