3-[(3R)-3-methyl-6-morpholin-4-ylhexanoyl]-N-[2-[2-[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-4-piperidin-1-ylphenyl]benzamide

C42H48F3N5O4 — CID 144837058

IUPAC3-[(3R)-3-methyl-6-morpholin-4-ylhexanoyl]-N-[2-[2-[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-4-piperidin-1-ylphenyl]benzamide
SMILESCc1ccccc1-n1cc(CC(=O)c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(C(=O)C[C@H](C)CCCN3CCOCC3)c2)c(C(F)(F)F)n1
InChIInChI=1S/C42H48F3N5O4/c1-29(10-9-17-48-20-22-54-23-21-48)24-38(51)31-12-8-13-32(25-31)41(53)46-36-16-15-34(49-18-6-3-7-19-49)27-35(36)39(52)26-33-28-50(47-40(33)42(43,44)45)37-14-5-4-11-30(37)2/h4-5,8,11-16,25,27-29H,3,6-7,9-10,17-24,26H2,1-2H3,(H,46,53)/t29-/m1/s1
InChIKeyOMPMUXVTVPWRCN-GDLZYMKVSA-N
MW743.87 g/mol
LogP8.19
Rot. Bonds14

About 3-[(3R)-3-methyl-6-morpholin-4-ylhexanoyl]-N-[2-[2-[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-4-piperidin-1-ylphenyl]benzamide

3-[(3R)-3-methyl-6-morpholin-4-ylhexanoyl]-N-[2-[2-[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-4-piperidin-1-ylphenyl]benzamide (PubChem CID 144837058) has the molecular formula C42H48F3N5O4 and a molecular weight of 743.87 g/mol. Its IUPAC name is 3-[(3R)-3-methyl-6-morpholin-4-ylhexanoyl]-N-[2-[2-[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-4-piperidin-1-ylphenyl]benzamide.

Molecular Properties

Compound Name3-[(3R)-3-methyl-6-morpholin-4-ylhexanoyl]-N-[2-[2-[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-4-piperidin-1-ylphenyl]benzamide
PubChem CID144837058
Molecular FormulaC42H48F3N5O4
Molecular Weight743.87 g/mol
Exact Mass743.37
IUPAC Name3-[(3R)-3-methyl-6-morpholin-4-ylhexanoyl]-N-[2-[2-[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-4-piperidin-1-ylphenyl]benzamide
SMILESCc1ccccc1-n1cc(CC(=O)c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(C(=O)C[C@H](C)CCCN3CCOCC3)c2)c(C(F)(F)F)n1
InChIInChI=1S/C42H48F3N5O4/c1-29(10-9-17-48-20-22-54-23-21-48)24-38(51)31-12-8-13-32(25-31)41(53)46-36-16-15-34(49-18-6-3-7-19-49)27-35(36)39(52)26-33-28-50(47-40(33)42(43,44)45)37-14-5-4-11-30(37)2/h4-5,8,11-16,25,27-29H,3,6-7,9-10,17-24,26H2,1-2H3,(H,46,53)/t29-/m1/s1
InChIKeyOMPMUXVTVPWRCN-GDLZYMKVSA-N
XLogP8.19
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.87
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-methyl-6-morpholin-4-ylhexanoyl]-N-[2-[2-[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-4-piperidin-1-ylphenyl]benzamide?
The IUPAC name of 3-[(3R)-3-methyl-6-morpholin-4-ylhexanoyl]-N-[2-[2-[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-4-piperidin-1-ylphenyl]benzamide (CID 144837058) is 3-[(3R)-3-methyl-6-morpholin-4-ylhexanoyl]-N-[2-[2-[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-4-piperidin-1-ylphenyl]benzamide.
What is the SMILES notation for 3-[(3R)-3-methyl-6-morpholin-4-ylhexanoyl]-N-[2-[2-[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-4-piperidin-1-ylphenyl]benzamide?
The canonical SMILES for 3-[(3R)-3-methyl-6-morpholin-4-ylhexanoyl]-N-[2-[2-[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-4-piperidin-1-ylphenyl]benzamide is Cc1ccccc1-n1cc(CC(=O)c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(C(=O)C[C@H](C)CCCN3CCOCC3)c2)c(C(F)(F)F)n1.
What is the InChIKey of 3-[(3R)-3-methyl-6-morpholin-4-ylhexanoyl]-N-[2-[2-[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-4-piperidin-1-ylphenyl]benzamide?
The InChIKey is OMPMUXVTVPWRCN-GDLZYMKVSA-N. The full InChI is InChI=1S/C42H48F3N5O4/c1-29(10-9-17-48-20-22-54-23-21-48)24-38(51)31-12-8-13-32(25-31)41(53)46-36-16-15-34(49-18-6-3-7-19-49)27-35(36)39(52)26-33-28-50(47-40(33)42(43,44)45)37-14-5-4-11-30(37)2/h4-5,8,11-16,25,27-29H,3,6-7,9-10,17-24,26H2,1-2H3,(H,46,53)/t29-/m1/s1.
What are the key properties of 3-[(3R)-3-methyl-6-morpholin-4-ylhexanoyl]-N-[2-[2-[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-4-piperidin-1-ylphenyl]benzamide?
3-[(3R)-3-methyl-6-morpholin-4-ylhexanoyl]-N-[2-[2-[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-4-piperidin-1-ylphenyl]benzamide has a molecular weight of 743.87 g/mol, XLogP of 8.19, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-methyl-6-morpholin-4-ylhexanoyl]-N-[2-[2-[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]acetyl]-4-piperidin-1-ylphenyl]benzamide is sourced from PubChem (CID 144837058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).