2-methylpropyl 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate

C44H51F3N6O5 — CID 123214393

IUPAC2-methylpropyl 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCCC3C(=O)OCC(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C44H51F3N6O5/c1-6-52(7-2)35-16-17-37(36(26-35)38-25-32(18-19-48-38)40(54)49-27-30-11-8-14-34(23-30)44(45,46)47)50-41(55)31-12-9-13-33(24-31)42(56)51(5)21-22-53-20-10-15-39(53)43(57)58-28-29(3)4/h8-9,11-14,16-19,23-26,29,39H,6-7,10,15,20-22,27-28H2,1-5H3,(H,49,54)(H,50,55)
InChIKeyKGDAYOOTXFRVAL-UHFFFAOYSA-N
MW800.92 g/mol
LogP7.53
Rot. Bonds16

About 2-methylpropyl 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate

2-methylpropyl 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate (PubChem CID 123214393) has the molecular formula C44H51F3N6O5 and a molecular weight of 800.92 g/mol. Its IUPAC name is 2-methylpropyl 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate
PubChem CID123214393
Molecular FormulaC44H51F3N6O5
Molecular Weight800.92 g/mol
Exact Mass800.39
IUPAC Name2-methylpropyl 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCCC3C(=O)OCC(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C44H51F3N6O5/c1-6-52(7-2)35-16-17-37(36(26-35)38-25-32(18-19-48-38)40(54)49-27-30-11-8-14-34(23-30)44(45,46)47)50-41(55)31-12-9-13-33(24-31)42(56)51(5)21-22-53-20-10-15-39(53)43(57)58-28-29(3)4/h8-9,11-14,16-19,23-26,29,39H,6-7,10,15,20-22,27-28H2,1-5H3,(H,49,54)(H,50,55)
InChIKeyKGDAYOOTXFRVAL-UHFFFAOYSA-N
XLogP7.53
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.92
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-methylpropyl 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate?
The IUPAC name of 2-methylpropyl 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate (CID 123214393) is 2-methylpropyl 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for 2-methylpropyl 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate is CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCCC3C(=O)OCC(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 2-methylpropyl 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate?
The InChIKey is KGDAYOOTXFRVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51F3N6O5/c1-6-52(7-2)35-16-17-37(36(26-35)38-25-32(18-19-48-38)40(54)49-27-30-11-8-14-34(23-30)44(45,46)47)50-41(55)31-12-9-13-33(24-31)42(56)51(5)21-22-53-20-10-15-39(53)43(57)58-28-29(3)4/h8-9,11-14,16-19,23-26,29,39H,6-7,10,15,20-22,27-28H2,1-5H3,(H,49,54)(H,50,55).
What are the key properties of 2-methylpropyl 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate?
2-methylpropyl 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate has a molecular weight of 800.92 g/mol, XLogP of 7.53, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 123214393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).