tert-butyl N-[[5-cyclopropyl-6-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexanecarbonyl]-2-pyridinyl]methyl]carbamate

C27H32F3N3O3 — CID 134381173

IUPACtert-butyl N-[[5-cyclopropyl-6-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexanecarbonyl]-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc(C(F)(F)F)nc3)CC2)n1
InChIInChI=1S/C27H32F3N3O3/c1-26(2,3)36-25(35)32-15-20-11-12-21(17-6-7-17)23(33-20)24(34)18-8-4-16(5-9-18)19-10-13-22(31-14-19)27(28,29)30/h10-14,16-18H,4-9,15H2,1-3H3,(H,32,35)
InChIKeyHVBUGVXXDPFVIG-UHFFFAOYSA-N
MW503.57 g/mol
LogP6.55
Rot. Bonds6

About tert-butyl N-[[5-cyclopropyl-6-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexanecarbonyl]-2-pyridinyl]methyl]carbamate

tert-butyl N-[[5-cyclopropyl-6-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexanecarbonyl]-2-pyridinyl]methyl]carbamate (PubChem CID 134381173) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is tert-butyl N-[[5-cyclopropyl-6-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexanecarbonyl]-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-cyclopropyl-6-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexanecarbonyl]-2-pyridinyl]methyl]carbamate
PubChem CID134381173
Molecular FormulaC27H32F3N3O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Nametert-butyl N-[[5-cyclopropyl-6-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexanecarbonyl]-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc(C(F)(F)F)nc3)CC2)n1
InChIInChI=1S/C27H32F3N3O3/c1-26(2,3)36-25(35)32-15-20-11-12-21(17-6-7-17)23(33-20)24(34)18-8-4-16(5-9-18)19-10-13-22(31-14-19)27(28,29)30/h10-14,16-18H,4-9,15H2,1-3H3,(H,32,35)
InChIKeyHVBUGVXXDPFVIG-UHFFFAOYSA-N
XLogP6.55
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[5-cyclopropyl-6-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexanecarbonyl]-2-pyridinyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[5-cyclopropyl-6-(4-phenylcyclohexanecarbonyl)-2-pyridinyl]methyl]carbamate
CID 134381262
tert-butyl N-[[6-[4-(4-chloro-3-fluorophenyl)cyclohexanecarbonyl]-5-cyclopropyl-2-pyridinyl]methyl]carbamate
CID 150960569
tert-butyl N-[[5-cyclopropyl-6-[4-[6-(oxetan-3-yloxy)-3-pyridinyl]cyclohexanecarbonyl]-2-pyridinyl]methyl]carbamate
CID 155456100
tert-butyl N-[[5-cyclopropyl-6-(4-quinolin-5-ylcyclohexanecarbonyl)-2-pyridinyl]methyl]carbamate
CID 134381452
tert-butyl N-[[6-[4-(4-chlorophenyl)cyclohexanecarbonyl]-5-propan-2-yl-2-pyridinyl]methyl]carbamate
CID 134382059
[4-(4-chlorophenyl)cyclohexyl]-(3-cyclopropyl-6-ethyl-2-pyridinyl)methanone
CID 159396738
tert-butyl N-[[6-[2-bicyclo[2.2.1]heptanyl(hydroxy)methyl]-5-cyclopropyl-2-pyridinyl]methyl]carbamate
CID 134328701
[6-(aminomethyl)-3-cyclopropyl-2-pyridinyl]-[4-(4-bromophenyl)cyclohexyl]methanone
CID 134381366
tert-butyl N-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
CID 169467876
tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate
CID 131092103
tert-butyl N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate;ethane
CID 145136282
2,2,2-trifluoroacetic acid;4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexane-1-carbaldehyde
CID 175204625

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-cyclopropyl-6-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexanecarbonyl]-2-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-cyclopropyl-6-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexanecarbonyl]-2-pyridinyl]methyl]carbamate (CID 134381173) is tert-butyl N-[[5-cyclopropyl-6-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexanecarbonyl]-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-cyclopropyl-6-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexanecarbonyl]-2-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-cyclopropyl-6-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexanecarbonyl]-2-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc(C(F)(F)F)nc3)CC2)n1.
What is the InChIKey of tert-butyl N-[[5-cyclopropyl-6-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexanecarbonyl]-2-pyridinyl]methyl]carbamate?
The InChIKey is HVBUGVXXDPFVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-26(2,3)36-25(35)32-15-20-11-12-21(17-6-7-17)23(33-20)24(34)18-8-4-16(5-9-18)19-10-13-22(31-14-19)27(28,29)30/h10-14,16-18H,4-9,15H2,1-3H3,(H,32,35).
What are the key properties of tert-butyl N-[[5-cyclopropyl-6-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexanecarbonyl]-2-pyridinyl]methyl]carbamate?
tert-butyl N-[[5-cyclopropyl-6-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexanecarbonyl]-2-pyridinyl]methyl]carbamate has a molecular weight of 503.57 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-cyclopropyl-6-[4-[6-(trifluoromethyl)-3-pyridinyl]cyclohexanecarbonyl]-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 134381173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).