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

C16H21ClF3N3O2 — CID 86328041

IUPACtert-butyl N-[(3S)-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-/m0/s1
InChIKeyVRFIAAPTFXXQCC-NSHDSACASA-N
MW379.81 g/mol
LogP4.25
Rot. Bonds2

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

tert-butyl N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 86328041) has the molecular formula C16H21ClF3N3O2 and a molecular weight of 379.81 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate
PubChem CID86328041
Molecular FormulaC16H21ClF3N3O2
Molecular Weight379.81 g/mol
Exact Mass379.13
IUPAC Nametert-butyl N-[(3S)-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-/m0/s1
InChIKeyVRFIAAPTFXXQCC-NSHDSACASA-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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Related Compounds

5-acetyl-1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-2,4(1H,3H)-pyrimidinedione
CID 4309245
1-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)piperazine
CID 667619
2-Chloro-1-(4-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)ethan-1-one
CID 735808
2-{4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}-2-methylpropanamide
CID 1478431
1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-1H-pyrrole-2,5-dione
CID 1486292
1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-5-[(dimethylamino)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2767259
2-Chloro-N-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)acetamide
CID 2773479
N-(benzylcarbamoyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 2999184
N-(2-{4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}ethyl)urea
CID 3822186
Ethyl 4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylate
CID 4024930
N-(tert-butylcarbamoyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 5701540
1-{4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}-2-(methylamino)ethan-1-one hydrochloride
CID 16195952

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate (CID 86328041) is tert-butyl N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-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-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is VRFIAAPTFXXQCC-NSHDSACASA-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-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-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-[(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 86328041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).