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

C41H45F3N6O5 — CID 56649433

IUPAC1-N-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
SMILESCOC[C@@H]1CCCN1c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCOCC3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C41H45F3N6O5/c1-48(16-17-49-18-20-55-21-19-49)40(53)31-8-4-7-29(23-31)39(52)47-36-12-11-33(50-15-5-10-34(50)27-54-2)25-35(36)37-24-30(13-14-45-37)38(51)46-26-28-6-3-9-32(22-28)41(42,43)44/h3-4,6-9,11-14,22-25,34H,5,10,15-21,26-27H2,1-2H3,(H,46,51)(H,47,52)/t34-/m0/s1
InChIKeyBHEYPNAAJNTJAF-UMSFTDKQSA-N
MW758.84 g/mol
LogP5.97
Rot. Bonds13

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

1-N-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide (PubChem CID 56649433) has the molecular formula C41H45F3N6O5 and a molecular weight of 758.84 g/mol. Its IUPAC name is 1-N-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
PubChem CID56649433
Molecular FormulaC41H45F3N6O5
Molecular Weight758.84 g/mol
Exact Mass758.34
IUPAC Name1-N-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
SMILESCOC[C@@H]1CCCN1c1ccc(NC(=O)c2cccc(C(=O)N(C)CCN3CCOCC3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C41H45F3N6O5/c1-48(16-17-49-18-20-55-21-19-49)40(53)31-8-4-7-29(23-31)39(52)47-36-12-11-33(50-15-5-10-34(50)27-54-2)25-35(36)37-24-30(13-14-45-37)38(51)46-26-28-6-3-9-32(22-28)41(42,43)44/h3-4,6-9,11-14,22-25,34H,5,10,15-21,26-27H2,1-2H3,(H,46,51)(H,47,52)/t34-/m0/s1
InChIKeyBHEYPNAAJNTJAF-UMSFTDKQSA-N
XLogP5.97
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.84
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-N-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide (CID 56649433) is 1-N-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide is COC[C@@H]1CCCN1c1ccc(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 1-N-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
The InChIKey is BHEYPNAAJNTJAF-UMSFTDKQSA-N. The full InChI is InChI=1S/C41H45F3N6O5/c1-48(16-17-49-18-20-55-21-19-49)40(53)31-8-4-7-29(23-31)39(52)47-36-12-11-33(50-15-5-10-34(50)27-54-2)25-35(36)37-24-30(13-14-45-37)38(51)46-26-28-6-3-9-32(22-28)41(42,43)44/h3-4,6-9,11-14,22-25,34H,5,10,15-21,26-27H2,1-2H3,(H,46,51)(H,47,52)/t34-/m0/s1.
What are the key properties of 1-N-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
1-N-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide has a molecular weight of 758.84 g/mol, XLogP of 5.97, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 56649433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).