tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate

C14H21F3N4O2 — CID 126655430

IUPACtert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(C(F)(F)F)CCCN(c2ccn[nH]2)C1
InChIInChI=1S/C14H21F3N4O2/c1-12(2,3)23-11(22)19-13(14(15,16)17)6-4-8-21(9-13)10-5-7-18-20-10/h5,7H,4,6,8-9H2,1-3H3,(H,18,20)(H,19,22)/t13-/m1/s1
InChIKeyYHYQYUSWFSERBG-CYBMUJFWSA-N
MW334.34 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate (PubChem CID 126655430) has the molecular formula C14H21F3N4O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate
PubChem CID126655430
Molecular FormulaC14H21F3N4O2
Molecular Weight334.34 g/mol
Exact Mass334.16
IUPAC Nametert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(C(F)(F)F)CCCN(c2ccn[nH]2)C1
InChIInChI=1S/C14H21F3N4O2/c1-12(2,3)23-11(22)19-13(14(15,16)17)6-4-8-21(9-13)10-5-7-18-20-10/h5,7H,4,6,8-9H2,1-3H3,(H,18,20)(H,19,22)/t13-/m1/s1
InChIKeyYHYQYUSWFSERBG-CYBMUJFWSA-N
XLogP2.84
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate (CID 126655430) is tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@]1(C(F)(F)F)CCCN(c2ccn[nH]2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate?
The InChIKey is YHYQYUSWFSERBG-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H21F3N4O2/c1-12(2,3)23-11(22)19-13(14(15,16)17)6-4-8-21(9-13)10-5-7-18-20-10/h5,7H,4,6,8-9H2,1-3H3,(H,18,20)(H,19,22)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate has a molecular weight of 334.34 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 126655430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).