tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-(1-methyl-3-phenylmethoxycyclobutyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]carbamate;ethane;methane

C34H43ClF4N2O4 — CID 144796463

IUPACtert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-(1-methyl-3-phenylmethoxycyclobutyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]carbamate;ethane;methane
SMILESC.CC.CC(C)(C)OC(=O)NCC(O)(c1cc(C2(C)CC(OCc3ccccc3)C2)cc(-c2ccc(F)c(Cl)c2)n1)C(F)(F)F
InChIInChI=1S/C31H33ClF4N2O4.C2H6.CH4/c1-28(2,3)42-27(39)37-18-30(40,31(34,35)36)26-14-21(13-25(38-26)20-10-11-24(33)23(32)12-20)29(4)15-22(16-29)41-17-19-8-6-5-7-9-19;1-2;/h5-14,22,40H,15-18H2,1-4H3,(H,37,39);1-2H3;1H4
InChIKeyFGDTXZWVWKHTDF-UHFFFAOYSA-N
MW655.17 g/mol
LogP9.11
Rot. Bonds8

About tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-(1-methyl-3-phenylmethoxycyclobutyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]carbamate;ethane;methane

tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-(1-methyl-3-phenylmethoxycyclobutyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]carbamate;ethane;methane (PubChem CID 144796463) has the molecular formula C34H43ClF4N2O4 and a molecular weight of 655.17 g/mol. Its IUPAC name is tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-(1-methyl-3-phenylmethoxycyclobutyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]carbamate;ethane;methane.

Molecular Properties

Compound Nametert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-(1-methyl-3-phenylmethoxycyclobutyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]carbamate;ethane;methane
PubChem CID144796463
Molecular FormulaC34H43ClF4N2O4
Molecular Weight655.17 g/mol
Exact Mass654.28
IUPAC Nametert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-(1-methyl-3-phenylmethoxycyclobutyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]carbamate;ethane;methane
SMILESC.CC.CC(C)(C)OC(=O)NCC(O)(c1cc(C2(C)CC(OCc3ccccc3)C2)cc(-c2ccc(F)c(Cl)c2)n1)C(F)(F)F
InChIInChI=1S/C31H33ClF4N2O4.C2H6.CH4/c1-28(2,3)42-27(39)37-18-30(40,31(34,35)36)26-14-21(13-25(38-26)20-10-11-24(33)23(32)12-20)29(4)15-22(16-29)41-17-19-8-6-5-7-9-19;1-2;/h5-14,22,40H,15-18H2,1-4H3,(H,37,39);1-2H3;1H4
InChIKeyFGDTXZWVWKHTDF-UHFFFAOYSA-N
XLogP9.11
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.17
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-(1-methyl-3-phenylmethoxycyclobutyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]carbamate;ethane;methane with MolForge

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Related Compounds

benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-4-pyridinyl]propan-2-yl]-N-methylcarbamate
CID 134322958
2-(3-chloro-4-fluorophenyl)-4-(1-methyl-3-phenylmethoxycyclobutyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)pyridine
CID 123752475
tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-(3-chloro-4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate;ethane
CID 144796070
(3R)-7-(4-fluorophenyl)-3-methyl-5-[(2S)-1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxylic acid
CID 156872655
N-[2-[6-(3-chloro-4-fluorophenyl)-4-[(1-hydroxyethylamino)methyl]-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 134323124
N-[2-[4-[2-(but-3-enylcarbamoylamino)propan-2-yl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 162596445
tert-butyl N-[2-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-2-methylpropyl]carbamate
CID 106508715
N-[3-[6-(3-chloro-4-fluorophenyl)-4-methyl-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]-4-(3-fluorocyclobutyl)oxy-3-methoxybenzamide
CID 123715758
tert-butyl N-(2,2,6,6-tetramethyl-1-phenylmethoxypiperidin-4-yl)carbamate
CID 58420812
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid
CID 143333229
tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170490014
tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
CID 115868886

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-(1-methyl-3-phenylmethoxycyclobutyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]carbamate;ethane;methane?
The IUPAC name of tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-(1-methyl-3-phenylmethoxycyclobutyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]carbamate;ethane;methane (CID 144796463) is tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-(1-methyl-3-phenylmethoxycyclobutyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]carbamate;ethane;methane.
What is the SMILES notation for tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-(1-methyl-3-phenylmethoxycyclobutyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]carbamate;ethane;methane?
The canonical SMILES for tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-(1-methyl-3-phenylmethoxycyclobutyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]carbamate;ethane;methane is C.CC.CC(C)(C)OC(=O)NCC(O)(c1cc(C2(C)CC(OCc3ccccc3)C2)cc(-c2ccc(F)c(Cl)c2)n1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-(1-methyl-3-phenylmethoxycyclobutyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]carbamate;ethane;methane?
The InChIKey is FGDTXZWVWKHTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF4N2O4.C2H6.CH4/c1-28(2,3)42-27(39)37-18-30(40,31(34,35)36)26-14-21(13-25(38-26)20-10-11-24(33)23(32)12-20)29(4)15-22(16-29)41-17-19-8-6-5-7-9-19;1-2;/h5-14,22,40H,15-18H2,1-4H3,(H,37,39);1-2H3;1H4.
What are the key properties of tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-(1-methyl-3-phenylmethoxycyclobutyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]carbamate;ethane;methane?
tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-(1-methyl-3-phenylmethoxycyclobutyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]carbamate;ethane;methane has a molecular weight of 655.17 g/mol, XLogP of 9.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-(3-chloro-4-fluorophenyl)-4-(1-methyl-3-phenylmethoxycyclobutyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]carbamate;ethane;methane is sourced from PubChem (CID 144796463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).