4-[4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-3H-azepin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C31H37F3N8O3 — CID 142944105

IUPAC4-[4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-3H-azepin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCN1CCN(CC(=O)Nc2cc(COC3=CC=CN=C(N4CCN(C(=O)Nc5cccc(C(F)(F)F)c5)CC4)C3)ccn2)CC1
InChIInChI=1S/C31H37F3N8O3/c1-39-10-12-40(13-11-39)21-29(43)38-27-18-23(7-9-35-27)22-45-26-6-3-8-36-28(20-26)41-14-16-42(17-15-41)30(44)37-25-5-2-4-24(19-25)31(32,33)34/h2-9,18-19H,10-17,20-22H2,1H3,(H,37,44)(H,35,38,43)
InChIKeyUAHSUMZFCAFSOH-UHFFFAOYSA-N
MW626.68 g/mol
LogP3.85
Rot. Bonds7

About 4-[4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-3H-azepin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-3H-azepin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 142944105) has the molecular formula C31H37F3N8O3 and a molecular weight of 626.68 g/mol. Its IUPAC name is 4-[4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-3H-azepin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-3H-azepin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID142944105
Molecular FormulaC31H37F3N8O3
Molecular Weight626.68 g/mol
Exact Mass626.29
IUPAC Name4-[4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-3H-azepin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCN1CCN(CC(=O)Nc2cc(COC3=CC=CN=C(N4CCN(C(=O)Nc5cccc(C(F)(F)F)c5)CC4)C3)ccn2)CC1
InChIInChI=1S/C31H37F3N8O3/c1-39-10-12-40(13-11-39)21-29(43)38-27-18-23(7-9-35-27)22-45-26-6-3-8-36-28(20-26)41-14-16-42(17-15-41)30(44)37-25-5-2-4-24(19-25)31(32,33)34/h2-9,18-19H,10-17,20-22H2,1H3,(H,37,44)(H,35,38,43)
InChIKeyUAHSUMZFCAFSOH-UHFFFAOYSA-N
XLogP3.85
TPSA105.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.68
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-3H-azepin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide with MolForge

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Related Compounds

4-[(1-methylpyrazol-4-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 19293574
4-[4-[(2-acetamido-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 10371177
4-butyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17185768
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2698408
4-(4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4129039
N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(pyridin-4-ylmethoxy)pyrazin-2-yl]piperazine-1-carboxamide
CID 11756624
5-(4-methylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109186547
4-(furan-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 6464316
5-[4-(4-methylpiperazin-1-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxamide
CID 4552721
4-(4-acetylphenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2210407
4-(2,6-dimethoxypyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42154575

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-3H-azepin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-3H-azepin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 142944105) is 4-[4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-3H-azepin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-3H-azepin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-3H-azepin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CN1CCN(CC(=O)Nc2cc(COC3=CC=CN=C(N4CCN(C(=O)Nc5cccc(C(F)(F)F)c5)CC4)C3)ccn2)CC1.
What is the InChIKey of 4-[4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-3H-azepin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is UAHSUMZFCAFSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N8O3/c1-39-10-12-40(13-11-39)21-29(43)38-27-18-23(7-9-35-27)22-45-26-6-3-8-36-28(20-26)41-14-16-42(17-15-41)30(44)37-25-5-2-4-24(19-25)31(32,33)34/h2-9,18-19H,10-17,20-22H2,1H3,(H,37,44)(H,35,38,43).
What are the key properties of 4-[4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-3H-azepin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-3H-azepin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 626.68 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-3H-azepin-2-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 142944105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).