1-methyl-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide

C40H45F3N6O4 — CID 66586799

IUPAC1-methyl-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCC1(C(=O)NCCN2CCOCC2)C=CC=C(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)C1
InChIInChI=1S/C40H45F3N6O4/c1-39(38(52)45-15-18-48-19-21-53-22-20-48)13-6-8-30(26-39)37(51)47-34-11-10-32(49-16-3-2-4-17-49)25-33(34)35-24-29(12-14-44-35)36(50)46-27-28-7-5-9-31(23-28)40(41,42)43/h5-14,23-25H,2-4,15-22,26-27H2,1H3,(H,45,52)(H,46,50)(H,47,51)
InChIKeyKADPRDGFOBTRRU-UHFFFAOYSA-N
MW730.83 g/mol
LogP5.97
Rot. Bonds11

About 1-methyl-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide

1-methyl-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 66586799) has the molecular formula C40H45F3N6O4 and a molecular weight of 730.83 g/mol. Its IUPAC name is 1-methyl-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-methyl-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide
PubChem CID66586799
Molecular FormulaC40H45F3N6O4
Molecular Weight730.83 g/mol
Exact Mass730.35
IUPAC Name1-methyl-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCC1(C(=O)NCCN2CCOCC2)C=CC=C(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)C1
InChIInChI=1S/C40H45F3N6O4/c1-39(38(52)45-15-18-48-19-21-53-22-20-48)13-6-8-30(26-39)37(51)47-34-11-10-32(49-16-3-2-4-17-49)25-33(34)35-24-29(12-14-44-35)36(50)46-27-28-7-5-9-31(23-28)40(41,42)43/h5-14,23-25H,2-4,15-22,26-27H2,1H3,(H,45,52)(H,46,50)(H,47,51)
InChIKeyKADPRDGFOBTRRU-UHFFFAOYSA-N
XLogP5.97
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.83
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
CID 123236597
3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
CID 154462794
2-[2-[[3-(piperazin-1-ylmethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 66588097
2-[2-[[3-(2-amino-2-methyl-4-morpholin-4-ylbutanoyl)benzoyl]amino]-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 66588119
N-(2-methoxyethyl)-4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxamide
CID 66586991
1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid
CID 66588121
2-[2-[[3-[[(2-diazenyl-4-hydroxybut-1-enyl)-methylamino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 123879925
1-N-[2-[4-[(2-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 66588156
2-(4-morpholin-4-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 117092220
2-[5-chloro-2-[(3-ethylbenzoyl)amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 126561129
methyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
CID 66586785
3-[[3-[[2-[5-chloro-4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 66587966

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide?
The IUPAC name of 1-methyl-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide (CID 66586799) is 1-methyl-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide.
What is the SMILES notation for 1-methyl-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide?
The canonical SMILES for 1-methyl-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide is CC1(C(=O)NCCN2CCOCC2)C=CC=C(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)C1.
What is the InChIKey of 1-methyl-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide?
The InChIKey is KADPRDGFOBTRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F3N6O4/c1-39(38(52)45-15-18-48-19-21-53-22-20-48)13-6-8-30(26-39)37(51)47-34-11-10-32(49-16-3-2-4-17-49)25-33(34)35-24-29(12-14-44-35)36(50)46-27-28-7-5-9-31(23-28)40(41,42)43/h5-14,23-25H,2-4,15-22,26-27H2,1H3,(H,45,52)(H,46,50)(H,47,51).
What are the key properties of 1-methyl-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide?
1-methyl-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 730.83 g/mol, XLogP of 5.97, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 66586799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).