6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide

C26H27ClF3N5O2 — CID 66617084

IUPAC6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
SMILESNC(=O)c1ccc(N2C3CCC2CN(CC(=O)N2CC=C(c4ccc(Cl)c(C(F)(F)F)c4)CC2)C3)nc1
InChIInChI=1S/C26H27ClF3N5O2/c27-22-5-1-17(11-21(22)26(28,29)30)16-7-9-34(10-8-16)24(36)15-33-13-19-3-4-20(14-33)35(19)23-6-2-18(12-32-23)25(31)37/h1-2,5-7,11-12,19-20H,3-4,8-10,13-15H2,(H2,31,37)
InChIKeyBBEKMDKAIAQDLY-UHFFFAOYSA-N
MW533.98 g/mol
LogP3.82
Rot. Bonds5

About 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide

6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide (PubChem CID 66617084) has the molecular formula C26H27ClF3N5O2 and a molecular weight of 533.98 g/mol. Its IUPAC name is 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
PubChem CID66617084
Molecular FormulaC26H27ClF3N5O2
Molecular Weight533.98 g/mol
Exact Mass533.18
IUPAC Name6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
SMILESNC(=O)c1ccc(N2C3CCC2CN(CC(=O)N2CC=C(c4ccc(Cl)c(C(F)(F)F)c4)CC2)C3)nc1
InChIInChI=1S/C26H27ClF3N5O2/c27-22-5-1-17(11-21(22)26(28,29)30)16-7-9-34(10-8-16)24(36)15-33-13-19-3-4-20(14-33)35(19)23-6-2-18(12-32-23)25(31)37/h1-2,5-7,11-12,19-20H,3-4,8-10,13-15H2,(H2,31,37)
InChIKeyBBEKMDKAIAQDLY-UHFFFAOYSA-N
XLogP3.82
TPSA82.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.98
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide (CID 66617084) is 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide is NC(=O)c1ccc(N2C3CCC2CN(CC(=O)N2CC=C(c4ccc(Cl)c(C(F)(F)F)c4)CC2)C3)nc1.
What is the InChIKey of 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?
The InChIKey is BBEKMDKAIAQDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N5O2/c27-22-5-1-17(11-21(22)26(28,29)30)16-7-9-34(10-8-16)24(36)15-33-13-19-3-4-20(14-33)35(19)23-6-2-18(12-32-23)25(31)37/h1-2,5-7,11-12,19-20H,3-4,8-10,13-15H2,(H2,31,37).
What are the key properties of 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?
6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide has a molecular weight of 533.98 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66617084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).