[1-(5-chloro-2-pyridinyl)piperidin-4-yl] 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate

C16H19ClF3N3O4 — CID 99808809

IUPAC[1-(5-chloro-2-pyridinyl)piperidin-4-yl] 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate
SMILESO=C(CCNC(=O)OCC(F)(F)F)OC1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C16H19ClF3N3O4/c17-11-1-2-13(22-9-11)23-7-4-12(5-8-23)27-14(24)3-6-21-15(25)26-10-16(18,19)20/h1-2,9,12H,3-8,10H2,(H,21,25)
InChIKeyQBWHJTSBQPZTGR-UHFFFAOYSA-N
MW409.79 g/mol
LogP2.93
Rot. Bonds6

About [1-(5-chloro-2-pyridinyl)piperidin-4-yl] 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate

[1-(5-chloro-2-pyridinyl)piperidin-4-yl] 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate (PubChem CID 99808809) has the molecular formula C16H19ClF3N3O4 and a molecular weight of 409.79 g/mol. Its IUPAC name is [1-(5-chloro-2-pyridinyl)piperidin-4-yl] 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[1-(5-chloro-2-pyridinyl)piperidin-4-yl] 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate
PubChem CID99808809
Molecular FormulaC16H19ClF3N3O4
Molecular Weight409.79 g/mol
Exact Mass409.10
IUPAC Name[1-(5-chloro-2-pyridinyl)piperidin-4-yl] 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate
SMILESO=C(CCNC(=O)OCC(F)(F)F)OC1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C16H19ClF3N3O4/c17-11-1-2-13(22-9-11)23-7-4-12(5-8-23)27-14(24)3-6-21-15(25)26-10-16(18,19)20/h1-2,9,12H,3-8,10H2,(H,21,25)
InChIKeyQBWHJTSBQPZTGR-UHFFFAOYSA-N
XLogP2.93
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.79
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-amino-2-oxoethyl) N-[[1-(5-chloro-2-pyridinyl)piperidin-4-yl]methyl]carbamate
CID 68573821
(4-tert-butylcyclohexyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate
CID 60582378
O-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]hydroxylamine
CID 129043755
1-(5-chloro-2-pyridinyl)piperidine-4-carboxylic acid
CID 16787048
5-chloro-2-(4-methoxypiperidin-1-yl)pyridine
CID 66233187
N-[(4-chlorophenyl)methyl]-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 39705993
(2-amino-2-oxoethyl) N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate
CID 68573795
1-(5-chloro-2-pyridinyl)-N-[2-(2-methoxyethoxy)ethyl]piperidine-4-carboxamide
CID 47918136
4-(5-chloro-2-pyridinyl)-N-[3-(cyclopentylamino)-3-oxopropyl]piperazine-1-carboxamide
CID 86850577
methyl 3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propanoate
CID 78977347
(2-amino-2-oxoethyl) N-[2-[1-[5-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate
CID 68574069
ethyl N-[2-oxo-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethyl]carbamate
CID 47070407

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-pyridinyl)piperidin-4-yl] 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate?
The IUPAC name of [1-(5-chloro-2-pyridinyl)piperidin-4-yl] 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate (CID 99808809) is [1-(5-chloro-2-pyridinyl)piperidin-4-yl] 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate.
What is the SMILES notation for [1-(5-chloro-2-pyridinyl)piperidin-4-yl] 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate?
The canonical SMILES for [1-(5-chloro-2-pyridinyl)piperidin-4-yl] 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate is O=C(CCNC(=O)OCC(F)(F)F)OC1CCN(c2ccc(Cl)cn2)CC1.
What is the InChIKey of [1-(5-chloro-2-pyridinyl)piperidin-4-yl] 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate?
The InChIKey is QBWHJTSBQPZTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N3O4/c17-11-1-2-13(22-9-11)23-7-4-12(5-8-23)27-14(24)3-6-21-15(25)26-10-16(18,19)20/h1-2,9,12H,3-8,10H2,(H,21,25).
What are the key properties of [1-(5-chloro-2-pyridinyl)piperidin-4-yl] 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate?
[1-(5-chloro-2-pyridinyl)piperidin-4-yl] 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate has a molecular weight of 409.79 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-pyridinyl)piperidin-4-yl] 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate is sourced from PubChem (CID 99808809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).