tert-butyl N-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]carbamate

C25H35F3N4O3 — CID 58653338

IUPACtert-butyl N-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(N2CC[C@@]3(CCCN(c4ccc(C(F)(F)F)cn4)C3)C2=O)CC1
InChIInChI=1S/C25H35F3N4O3/c1-23(2,3)35-22(34)30-18-6-8-19(9-7-18)32-14-12-24(21(32)33)11-4-13-31(16-24)20-10-5-17(15-29-20)25(26,27)28/h5,10,15,18-19H,4,6-9,11-14,16H2,1-3H3,(H,30,34)/t18?,19?,24-/m1/s1
InChIKeyOKHLRQXHLQEKSV-RGELYXPASA-N
MW496.57 g/mol
LogP4.76
Rot. Bonds3

About tert-butyl N-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]carbamate

tert-butyl N-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]carbamate (PubChem CID 58653338) has the molecular formula C25H35F3N4O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is tert-butyl N-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]carbamate
PubChem CID58653338
Molecular FormulaC25H35F3N4O3
Molecular Weight496.57 g/mol
Exact Mass496.27
IUPAC Nametert-butyl N-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(N2CC[C@@]3(CCCN(c4ccc(C(F)(F)F)cn4)C3)C2=O)CC1
InChIInChI=1S/C25H35F3N4O3/c1-23(2,3)35-22(34)30-18-6-8-19(9-7-18)32-14-12-24(21(32)33)11-4-13-31(16-24)20-10-5-17(15-29-20)25(26,27)28/h5,10,15,18-19H,4,6-9,11-14,16H2,1-3H3,(H,30,34)/t18?,19?,24-/m1/s1
InChIKeyOKHLRQXHLQEKSV-RGELYXPASA-N
XLogP4.76
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]carbamate (CID 58653338) is tert-butyl N-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(N2CC[C@@]3(CCCN(c4ccc(C(F)(F)F)cn4)C3)C2=O)CC1.
What is the InChIKey of tert-butyl N-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]carbamate?
The InChIKey is OKHLRQXHLQEKSV-RGELYXPASA-N. The full InChI is InChI=1S/C25H35F3N4O3/c1-23(2,3)35-22(34)30-18-6-8-19(9-7-18)32-14-12-24(21(32)33)11-4-13-31(16-24)20-10-5-17(15-29-20)25(26,27)28/h5,10,15,18-19H,4,6-9,11-14,16H2,1-3H3,(H,30,34)/t18?,19?,24-/m1/s1.
What are the key properties of tert-butyl N-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]carbamate?
tert-butyl N-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]carbamate has a molecular weight of 496.57 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 58653338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).