1-N-[2-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide

C41H45F3N6O5 — CID 66588147

IUPAC1-N-[2-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
SMILESCOc1cc(C(F)(F)F)ccc1CNC(=O)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(C(=O)N(C)CCN3CCOCC3)c2)c1
InChIInChI=1S/C41H45F3N6O5/c1-48(17-18-49-19-21-55-22-20-49)40(53)30-8-6-7-28(23-30)39(52)47-35-12-11-33(50-15-4-3-5-16-50)26-34(35)36-24-29(13-14-45-36)38(51)46-27-31-9-10-32(41(42,43)44)25-37(31)54-2/h6-14,23-26H,3-5,15-22,27H2,1-2H3,(H,46,51)(H,47,52)
InChIKeySSCWFJVMVTVYFJ-UHFFFAOYSA-N
MW758.84 g/mol
LogP6.35
Rot. Bonds12

About 1-N-[2-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide

1-N-[2-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide (PubChem CID 66588147) has the molecular formula C41H45F3N6O5 and a molecular weight of 758.84 g/mol. Its IUPAC name is 1-N-[2-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[2-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
PubChem CID66588147
Molecular FormulaC41H45F3N6O5
Molecular Weight758.84 g/mol
Exact Mass758.34
IUPAC Name1-N-[2-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
SMILESCOc1cc(C(F)(F)F)ccc1CNC(=O)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(C(=O)N(C)CCN3CCOCC3)c2)c1
InChIInChI=1S/C41H45F3N6O5/c1-48(17-18-49-19-21-55-22-20-49)40(53)30-8-6-7-28(23-30)39(52)47-35-12-11-33(50-15-4-3-5-16-50)26-34(35)36-24-29(13-14-45-36)38(51)46-27-31-9-10-32(41(42,43)44)25-37(31)54-2/h6-14,23-26H,3-5,15-22,27H2,1-2H3,(H,46,51)(H,47,52)
InChIKeySSCWFJVMVTVYFJ-UHFFFAOYSA-N
XLogP6.35
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.84
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[2-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide (CID 66588147) is 1-N-[2-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[2-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[2-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide is COc1cc(C(F)(F)F)ccc1CNC(=O)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(C(=O)N(C)CCN3CCOCC3)c2)c1.
What is the InChIKey of 1-N-[2-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
The InChIKey is SSCWFJVMVTVYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45F3N6O5/c1-48(17-18-49-19-21-55-22-20-49)40(53)30-8-6-7-28(23-30)39(52)47-35-12-11-33(50-15-4-3-5-16-50)26-34(35)36-24-29(13-14-45-36)38(51)46-27-31-9-10-32(41(42,43)44)25-37(31)54-2/h6-14,23-26H,3-5,15-22,27H2,1-2H3,(H,46,51)(H,47,52).
What are the key properties of 1-N-[2-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?
1-N-[2-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide has a molecular weight of 758.84 g/mol, XLogP of 6.35, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 66588147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).