methyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide

C44H49F3N8O4 — CID 144904363

IUPACmethyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc[nH]4)cc3)cc2)[nH]1)C(C)C.O=C(NCc1ccc(C(F)(F)F)nc1)C1CC2CCC1C2
InChIInChI=1S/C29H32N6O3.C15H17F3N2O/c1-18(2)26(34-29(37)38-3)28(36)35-14-4-5-25(35)27-31-16-24(33-27)22-12-8-20(9-13-22)19-6-10-21(11-7-19)23-15-30-17-32-23;16-15(17,18)13-4-2-10(7-19-13)8-20-14(21)12-6-9-1-3-11(12)5-9/h6-13,15-18,25-26H,4-5,14H2,1-3H3,(H,30,32)(H,31,33)(H,34,37);2,4,7,9,11-12H,1,3,5-6,8H2,(H,20,21)
InChIKeyGILBHTRRJFXXSN-UHFFFAOYSA-N
MW810.92 g/mol
LogP8.33
Rot. Bonds10

About methyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide

methyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 144904363) has the molecular formula C44H49F3N8O4 and a molecular weight of 810.92 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Namemethyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID144904363
Molecular FormulaC44H49F3N8O4
Molecular Weight810.92 g/mol
Exact Mass810.38
IUPAC Namemethyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc[nH]4)cc3)cc2)[nH]1)C(C)C.O=C(NCc1ccc(C(F)(F)F)nc1)C1CC2CCC1C2
InChIInChI=1S/C29H32N6O3.C15H17F3N2O/c1-18(2)26(34-29(37)38-3)28(36)35-14-4-5-25(35)27-31-16-24(33-27)22-12-8-20(9-13-22)19-6-10-21(11-7-19)23-15-30-17-32-23;16-15(17,18)13-4-2-10(7-19-13)8-20-14(21)12-6-9-1-3-11(12)5-9/h6-13,15-18,25-26H,4-5,14H2,1-3H3,(H,30,32)(H,31,33)(H,34,37);2,4,7,9,11-12H,1,3,5-6,8H2,(H,20,21)
InChIKeyGILBHTRRJFXXSN-UHFFFAOYSA-N
XLogP8.33
TPSA157.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.92
LogP ≤ 58.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

methyl N-[1-[2-[5-[7-(1H-imidazol-5-yl)-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 144904623
N-(2-hydroxyethyl)bicyclo[2.2.1]heptane-2-carboxamide;methyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 144904212
methyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;N-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 144904290
methyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620282
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[3-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 130401912
methyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-methyl-N-pyridin-2-ylbicyclo[2.2.1]heptane-2-carboxamide
CID 144903754
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56833159
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130401415
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130401461
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-[(6-methoxy-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130401722
methyl N-[3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R)-2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 130401172
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[2-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 130401169

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of methyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 144904363) is methyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for methyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for methyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc[nH]4)cc3)cc2)[nH]1)C(C)C.O=C(NCc1ccc(C(F)(F)F)nc1)C1CC2CCC1C2.
What is the InChIKey of methyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is GILBHTRRJFXXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3.C15H17F3N2O/c1-18(2)26(34-29(37)38-3)28(36)35-14-4-5-25(35)27-31-16-24(33-27)22-12-8-20(9-13-22)19-6-10-21(11-7-19)23-15-30-17-32-23;16-15(17,18)13-4-2-10(7-19-13)8-20-14(21)12-6-9-1-3-11(12)5-9/h6-13,15-18,25-26H,4-5,14H2,1-3H3,(H,30,32)(H,31,33)(H,34,37);2,4,7,9,11-12H,1,3,5-6,8H2,(H,20,21).
What are the key properties of methyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
methyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 810.92 g/mol, XLogP of 8.33, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 144904363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).