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

C41H45F3N6O4 — CID 56649434

IUPAC3-N-methyl-1-N-[4-[(2S)-2-methylpiperidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
SMILESC[C@H]1CCCCN1c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCOCC3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C41H45F3N6O4/c1-28-7-3-4-16-50(28)34-12-13-36(47-39(52)30-9-6-10-32(24-30)40(53)48(2)17-18-49-19-21-54-22-20-49)35(26-34)37-25-31(14-15-45-37)38(51)46-27-29-8-5-11-33(23-29)41(42,43)44/h5-6,8-15,23-26,28H,3-4,7,16-22,27H2,1-2H3,(H,46,51)(H,47,52)/t28-/m0/s1
InChIKeySBDCJUIQHCCFCE-NDEPHWFRSA-N
MW742.84 g/mol
LogP6.73
Rot. Bonds11

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

3-N-methyl-1-N-[4-[(2S)-2-methylpiperidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide (PubChem CID 56649434) has the molecular formula C41H45F3N6O4 and a molecular weight of 742.84 g/mol. Its IUPAC name is 3-N-methyl-1-N-[4-[(2S)-2-methylpiperidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-methyl-1-N-[4-[(2S)-2-methylpiperidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
PubChem CID56649434
Molecular FormulaC41H45F3N6O4
Molecular Weight742.84 g/mol
Exact Mass742.35
IUPAC Name3-N-methyl-1-N-[4-[(2S)-2-methylpiperidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
SMILESC[C@H]1CCCCN1c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCOCC3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C41H45F3N6O4/c1-28-7-3-4-16-50(28)34-12-13-36(47-39(52)30-9-6-10-32(24-30)40(53)48(2)17-18-49-19-21-54-22-20-49)35(26-34)37-25-31(14-15-45-37)38(51)46-27-29-8-5-11-33(23-29)41(42,43)44/h5-6,8-15,23-26,28H,3-4,7,16-22,27H2,1-2H3,(H,46,51)(H,47,52)/t28-/m0/s1
InChIKeySBDCJUIQHCCFCE-NDEPHWFRSA-N
XLogP6.73
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.84
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-1-N-[4-[(2S)-2-methylpiperidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-methyl-1-N-[4-[(2S)-2-methylpiperidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide (CID 56649434) is 3-N-methyl-1-N-[4-[(2S)-2-methylpiperidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-methyl-1-N-[4-[(2S)-2-methylpiperidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-methyl-1-N-[4-[(2S)-2-methylpiperidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide is C[C@H]1CCCCN1c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCOCC3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 3-N-methyl-1-N-[4-[(2S)-2-methylpiperidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
The InChIKey is SBDCJUIQHCCFCE-NDEPHWFRSA-N. The full InChI is InChI=1S/C41H45F3N6O4/c1-28-7-3-4-16-50(28)34-12-13-36(47-39(52)30-9-6-10-32(24-30)40(53)48(2)17-18-49-19-21-54-22-20-49)35(26-34)37-25-31(14-15-45-37)38(51)46-27-29-8-5-11-33(23-29)41(42,43)44/h5-6,8-15,23-26,28H,3-4,7,16-22,27H2,1-2H3,(H,46,51)(H,47,52)/t28-/m0/s1.
What are the key properties of 3-N-methyl-1-N-[4-[(2S)-2-methylpiperidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
3-N-methyl-1-N-[4-[(2S)-2-methylpiperidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide has a molecular weight of 742.84 g/mol, XLogP of 6.73, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-1-N-[4-[(2S)-2-methylpiperidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 56649434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).