3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide

C38H38F3N5O4 — CID 66588115

IUPAC3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
SMILESCN(CCN1CCOCC1)C(=O)c1cccc(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccn2)c1
InChIInChI=1S/C38H38F3N5O4/c1-45(16-17-46-18-20-50-21-19-46)37(49)28-9-4-8-26(22-28)35(47)44-33-13-12-29(38(39,40)41)24-31(33)34-23-27(14-15-42-34)36(48)43-32-11-5-7-25-6-2-3-10-30(25)32/h2-4,6,8-10,12-15,22-24,32H,5,7,11,16-21H2,1H3,(H,43,48)(H,44,47)/t32-/m0/s1
InChIKeyJMBYVPAACQIGQU-YTTGMZPUSA-N
MW685.75 g/mol
LogP6.23
Rot. Bonds9

About 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide

3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide (PubChem CID 66588115) has the molecular formula C38H38F3N5O4 and a molecular weight of 685.75 g/mol. Its IUPAC name is 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
PubChem CID66588115
Molecular FormulaC38H38F3N5O4
Molecular Weight685.75 g/mol
Exact Mass685.29
IUPAC Name3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
SMILESCN(CCN1CCOCC1)C(=O)c1cccc(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccn2)c1
InChIInChI=1S/C38H38F3N5O4/c1-45(16-17-46-18-20-50-21-19-46)37(49)28-9-4-8-26(22-28)35(47)44-33-13-12-29(38(39,40)41)24-31(33)34-23-27(14-15-42-34)36(48)43-32-11-5-7-25-6-2-3-10-30(25)32/h2-4,6,8-10,12-15,22-24,32H,5,7,11,16-21H2,1H3,(H,43,48)(H,44,47)/t32-/m0/s1
InChIKeyJMBYVPAACQIGQU-YTTGMZPUSA-N
XLogP6.23
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.75
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide (CID 66588115) is 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide is CN(CCN1CCOCC1)C(=O)c1cccc(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccn2)c1.
What is the InChIKey of 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The InChIKey is JMBYVPAACQIGQU-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H38F3N5O4/c1-45(16-17-46-18-20-50-21-19-46)37(49)28-9-4-8-26(22-28)35(47)44-33-13-12-29(38(39,40)41)24-31(33)34-23-27(14-15-42-34)36(48)43-32-11-5-7-25-6-2-3-10-30(25)32/h2-4,6,8-10,12-15,22-24,32H,5,7,11,16-21H2,1H3,(H,43,48)(H,44,47)/t32-/m0/s1.
What are the key properties of 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide has a molecular weight of 685.75 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-(2-morpholin-4-ylethyl)-1-N-[2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 66588115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).