tert-butyl N-[1-[5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-3-yl]cyclopropyl]carbamate

C28H36F3N5O4 — CID 141241355

IUPACtert-butyl N-[1-[5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-3-yl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2cc(C3CC(c4ccc(C(F)(F)F)cc4)CN(C(=O)N4CCOCC4)C3)[nH]n2)CC1
InChIInChI=1S/C28H36F3N5O4/c1-26(2,3)40-24(37)32-27(8-9-27)23-15-22(33-34-23)20-14-19(18-4-6-21(7-5-18)28(29,30)31)16-36(17-20)25(38)35-10-12-39-13-11-35/h4-7,15,19-20H,8-14,16-17H2,1-3H3,(H,32,37)(H,33,34)
InChIKeyCNPJGXNNVMBRLI-UHFFFAOYSA-N
MW563.62 g/mol
LogP4.97
Rot. Bonds4

About tert-butyl N-[1-[5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-3-yl]cyclopropyl]carbamate

tert-butyl N-[1-[5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-3-yl]cyclopropyl]carbamate (PubChem CID 141241355) has the molecular formula C28H36F3N5O4 and a molecular weight of 563.62 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-3-yl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-3-yl]cyclopropyl]carbamate
PubChem CID141241355
Molecular FormulaC28H36F3N5O4
Molecular Weight563.62 g/mol
Exact Mass563.27
IUPAC Nametert-butyl N-[1-[5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-3-yl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2cc(C3CC(c4ccc(C(F)(F)F)cc4)CN(C(=O)N4CCOCC4)C3)[nH]n2)CC1
InChIInChI=1S/C28H36F3N5O4/c1-26(2,3)40-24(37)32-27(8-9-27)23-15-22(33-34-23)20-14-19(18-4-6-21(7-5-18)28(29,30)31)16-36(17-20)25(38)35-10-12-39-13-11-35/h4-7,15,19-20H,8-14,16-17H2,1-3H3,(H,32,37)(H,33,34)
InChIKeyCNPJGXNNVMBRLI-UHFFFAOYSA-N
XLogP4.97
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.62
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-3-yl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-3-yl]cyclopropyl]carbamate (CID 141241355) is tert-butyl N-[1-[5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-3-yl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-3-yl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-3-yl]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(c2cc(C3CC(c4ccc(C(F)(F)F)cc4)CN(C(=O)N4CCOCC4)C3)[nH]n2)CC1.
What is the InChIKey of tert-butyl N-[1-[5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-3-yl]cyclopropyl]carbamate?
The InChIKey is CNPJGXNNVMBRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N5O4/c1-26(2,3)40-24(37)32-27(8-9-27)23-15-22(33-34-23)20-14-19(18-4-6-21(7-5-18)28(29,30)31)16-36(17-20)25(38)35-10-12-39-13-11-35/h4-7,15,19-20H,8-14,16-17H2,1-3H3,(H,32,37)(H,33,34).
What are the key properties of tert-butyl N-[1-[5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-3-yl]cyclopropyl]carbamate?
tert-butyl N-[1-[5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-3-yl]cyclopropyl]carbamate has a molecular weight of 563.62 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]-1H-pyrazol-3-yl]cyclopropyl]carbamate is sourced from PubChem (CID 141241355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).