2-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzamide

C24H27ClF3N3O4 — CID 75614977

IUPAC2-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzamide
SMILESO=C(NCC1OC(CO)C(O)C1N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Cl
InChIInChI=1S/C24H27ClF3N3O4/c25-18-7-2-1-6-17(18)23(34)29-13-19-21(22(33)20(14-32)35-19)31-10-8-30(9-11-31)16-5-3-4-15(12-16)24(26,27)28/h1-7,12,19-22,32-33H,8-11,13-14H2,(H,29,34)
InChIKeyDAVQRGLDNMGNJQ-UHFFFAOYSA-N
MW513.94 g/mol
LogP2.40
Rot. Bonds6

About 2-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzamide

2-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzamide (PubChem CID 75614977) has the molecular formula C24H27ClF3N3O4 and a molecular weight of 513.94 g/mol. Its IUPAC name is 2-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzamide
PubChem CID75614977
Molecular FormulaC24H27ClF3N3O4
Molecular Weight513.94 g/mol
Exact Mass513.16
IUPAC Name2-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzamide
SMILESO=C(NCC1OC(CO)C(O)C1N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Cl
InChIInChI=1S/C24H27ClF3N3O4/c25-18-7-2-1-6-17(18)23(34)29-13-19-21(22(33)20(14-32)35-19)31-10-8-30(9-11-31)16-5-3-4-15(12-16)24(26,27)28/h1-7,12,19-22,32-33H,8-11,13-14H2,(H,29,34)
InChIKeyDAVQRGLDNMGNJQ-UHFFFAOYSA-N
XLogP2.40
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.94
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 74578149
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]morpholine-4-carboxamide;dihydrochloride
CID 146118760
4-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide
CID 75112047
1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]urea
CID 45361290
(2S,3S,4R,5S)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
CID 162796907
3-fluoro-N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 74577823
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride
CID 146118779
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]thiophene-2-sulfonamide
CID 28961915
N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 74577786
(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol;trihydrochloride
CID 146118787
1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride
CID 146118593
N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxybenzamide
CID 162843619

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzamide (CID 75614977) is 2-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzamide is O=C(NCC1OC(CO)C(O)C1N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzamide?
The InChIKey is DAVQRGLDNMGNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3N3O4/c25-18-7-2-1-6-17(18)23(34)29-13-19-21(22(33)20(14-32)35-19)31-10-8-30(9-11-31)16-5-3-4-15(12-16)24(26,27)28/h1-7,12,19-22,32-33H,8-11,13-14H2,(H,29,34).
What are the key properties of 2-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzamide?
2-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzamide has a molecular weight of 513.94 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 75614977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).