tert-butyl N-[(3R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate

C16H21ClF3N3O2 — CID 86328040

IUPACtert-butyl N-[(3R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C16H21ClF3N3O2/c1-15(2,3)25-14(24)22-11-5-4-6-23(9-11)13-12(17)7-10(8-21-13)16(18,19)20/h7-8,11H,4-6,9H2,1-3H3,(H,22,24)/t11-/m1/s1
InChIKeyVRFIAAPTFXXQCC-LLVKDONJSA-N
MW379.81 g/mol
LogP4.25
Rot. Bonds2

About tert-butyl N-[(3R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 86328040) has the molecular formula C16H21ClF3N3O2 and a molecular weight of 379.81 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate
PubChem CID86328040
Molecular FormulaC16H21ClF3N3O2
Molecular Weight379.81 g/mol
Exact Mass379.13
IUPAC Nametert-butyl N-[(3R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C16H21ClF3N3O2/c1-15(2,3)25-14(24)22-11-5-4-6-23(9-11)13-12(17)7-10(8-21-13)16(18,19)20/h7-8,11H,4-6,9H2,1-3H3,(H,22,24)/t11-/m1/s1
InChIKeyVRFIAAPTFXXQCC-LLVKDONJSA-N
XLogP4.25
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate (CID 86328040) is tert-butyl N-[(3R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is VRFIAAPTFXXQCC-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21ClF3N3O2/c1-15(2,3)25-14(24)22-11-5-4-6-23(9-11)13-12(17)7-10(8-21-13)16(18,19)20/h7-8,11H,4-6,9H2,1-3H3,(H,22,24)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 379.81 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 86328040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).