N-(2-methoxyethyl)-N-methyl-4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxamide

C44H54F3N9O4 — CID 66586901

IUPACN-(2-methoxyethyl)-N-methyl-4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxamide
SMILESCOCCN(C)C(=O)N1CCN(CCN(C)Cc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)n2)CC1
InChIInChI=1S/C44H54F3N9O4/c1-52(19-20-54-21-23-56(24-22-54)43(59)53(2)25-26-60-3)31-35-11-8-12-39(50-35)42(58)51-38-14-13-36(55-17-5-4-6-18-55)29-37(38)40-28-33(15-16-48-40)41(57)49-30-32-9-7-10-34(27-32)44(45,46)47/h7-16,27-29H,4-6,17-26,30-31H2,1-3H3,(H,49,57)(H,51,58)
InChIKeyIATBDSOEWLILIZ-UHFFFAOYSA-N
MW829.97 g/mol
LogP6.08
Rot. Bonds15

About N-(2-methoxyethyl)-N-methyl-4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxamide

N-(2-methoxyethyl)-N-methyl-4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxamide (PubChem CID 66586901) has the molecular formula C44H54F3N9O4 and a molecular weight of 829.97 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-methyl-4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N-methyl-4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxamide
PubChem CID66586901
Molecular FormulaC44H54F3N9O4
Molecular Weight829.97 g/mol
Exact Mass829.43
IUPAC NameN-(2-methoxyethyl)-N-methyl-4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxamide
SMILESCOCCN(C)C(=O)N1CCN(CCN(C)Cc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)n2)CC1
InChIInChI=1S/C44H54F3N9O4/c1-52(19-20-54-21-23-56(24-22-54)43(59)53(2)25-26-60-3)31-35-11-8-12-39(50-35)42(58)51-38-14-13-36(55-17-5-4-6-18-55)29-37(38)40-28-33(15-16-48-40)41(57)49-30-32-9-7-10-34(27-32)44(45,46)47/h7-16,27-29H,4-6,17-26,30-31H2,1-3H3,(H,49,57)(H,51,58)
InChIKeyIATBDSOEWLILIZ-UHFFFAOYSA-N
XLogP6.08
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.97
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-methyl-4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-N-methyl-4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxamide (CID 66586901) is N-(2-methoxyethyl)-N-methyl-4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-N-methyl-4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-N-methyl-4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxamide is COCCN(C)C(=O)N1CCN(CCN(C)Cc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)n2)CC1.
What is the InChIKey of N-(2-methoxyethyl)-N-methyl-4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxamide?
The InChIKey is IATBDSOEWLILIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54F3N9O4/c1-52(19-20-54-21-23-56(24-22-54)43(59)53(2)25-26-60-3)31-35-11-8-12-39(50-35)42(58)51-38-14-13-36(55-17-5-4-6-18-55)29-37(38)40-28-33(15-16-48-40)41(57)49-30-32-9-7-10-34(27-32)44(45,46)47/h7-16,27-29H,4-6,17-26,30-31H2,1-3H3,(H,49,57)(H,51,58).
What are the key properties of N-(2-methoxyethyl)-N-methyl-4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxamide?
N-(2-methoxyethyl)-N-methyl-4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxamide has a molecular weight of 829.97 g/mol, XLogP of 6.08, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N-methyl-4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 66586901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).