tert-butyl N-[5-chloro-2-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]carbamate

C18H24ClF3N4O2 — CID 155630721

IUPACtert-butyl N-[5-chloro-2-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N2[C@@H]3CC[C@H]2CN(CC(F)(F)F)C3)ncc1Cl
InChIInChI=1S/C18H24ClF3N4O2/c1-17(2,3)28-16(27)24-14-6-15(23-7-13(14)19)26-11-4-5-12(26)9-25(8-11)10-18(20,21)22/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,23,24,27)/t11-,12+
InChIKeyVHDLXGMEIQMXFK-TXEJJXNPSA-N
MW420.86 g/mol
LogP4.30
Rot. Bonds3

About tert-butyl N-[5-chloro-2-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]carbamate

tert-butyl N-[5-chloro-2-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]carbamate (PubChem CID 155630721) has the molecular formula C18H24ClF3N4O2 and a molecular weight of 420.86 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-2-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-2-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]carbamate
PubChem CID155630721
Molecular FormulaC18H24ClF3N4O2
Molecular Weight420.86 g/mol
Exact Mass420.15
IUPAC Nametert-butyl N-[5-chloro-2-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N2[C@@H]3CC[C@H]2CN(CC(F)(F)F)C3)ncc1Cl
InChIInChI=1S/C18H24ClF3N4O2/c1-17(2,3)28-16(27)24-14-6-15(23-7-13(14)19)26-11-4-5-12(26)9-25(8-11)10-18(20,21)22/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,23,24,27)/t11-,12+
InChIKeyVHDLXGMEIQMXFK-TXEJJXNPSA-N
XLogP4.30
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[5-chloro-2-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]carbamate with MolForge

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Related Compounds

Tert-butyl (1-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)piperidin-4-yl)carbamate
CID 2796148
Tert-butyl 4-(5-amino-3-chloropyridin-2-yl)piperazine-1-carboxylate
CID 68536999
3-(3-chloro-2-pyridinyl)-N-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 11485214
tert-Butyl (1-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)piperidin-3-yl)carbamate
CID 53537299
tert-butyl N-[1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]carbamate
CID 67469800
(S)-tert-butyl 1-(1-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)piperidin-4-yl)-2-oxopyrrolidin-3-ylcarbamate
CID 67469801
tert-butyl N-[(3R)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]carbamate
CID 86328040
tert-butyl N-[(3S)-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]carbamate
CID 86328041
Tert-butyl 2-[[(5-chloropyridin-2-yl)amino]methyl]-4,4-difluoropiperidine-1-carboxylate
CID 89782480
Tert-butyl 3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 118516908
Tert-butyl 8-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 121371957
6-[[5-Chloro-2-(4,4-difluoropiperidin-1-yl)pyridin-4-yl]amino]-1-(3-hydroxy-3-methylbutyl)-3-methylimidazo[4,5-c]pyridin-2-one
CID 135386937

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-2-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-chloro-2-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]carbamate (CID 155630721) is tert-butyl N-[5-chloro-2-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-2-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-chloro-2-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(N2[C@@H]3CC[C@H]2CN(CC(F)(F)F)C3)ncc1Cl.
What is the InChIKey of tert-butyl N-[5-chloro-2-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]carbamate?
The InChIKey is VHDLXGMEIQMXFK-TXEJJXNPSA-N. The full InChI is InChI=1S/C18H24ClF3N4O2/c1-17(2,3)28-16(27)24-14-6-15(23-7-13(14)19)26-11-4-5-12(26)9-25(8-11)10-18(20,21)22/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,23,24,27)/t11-,12+.
What are the key properties of tert-butyl N-[5-chloro-2-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]carbamate?
tert-butyl N-[5-chloro-2-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]carbamate has a molecular weight of 420.86 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-2-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-pyridinyl]carbamate is sourced from PubChem (CID 155630721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).