4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-yl-1,3-oxazol-5-yl)benzamide

C28H25ClF3N5O2 — CID 134144809

IUPAC4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-yl-1,3-oxazol-5-yl)benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(-c4cnc(-c5cccnc5)o4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H25ClF3N5O2/c1-36-9-11-37(12-10-36)17-20-4-6-21(14-23(20)28(30,31)32)35-26(38)18-5-7-24(29)22(13-18)25-16-34-27(39-25)19-3-2-8-33-15-19/h2-8,13-16H,9-12,17H2,1H3,(H,35,38)
InChIKeyJLLLKAVSYJDYJE-UHFFFAOYSA-N
MW555.99 g/mol
LogP6.08
Rot. Bonds6

About 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-yl-1,3-oxazol-5-yl)benzamide

4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-yl-1,3-oxazol-5-yl)benzamide (PubChem CID 134144809) has the molecular formula C28H25ClF3N5O2 and a molecular weight of 555.99 g/mol. Its IUPAC name is 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-yl-1,3-oxazol-5-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-yl-1,3-oxazol-5-yl)benzamide
PubChem CID134144809
Molecular FormulaC28H25ClF3N5O2
Molecular Weight555.99 g/mol
Exact Mass555.16
IUPAC Name4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-yl-1,3-oxazol-5-yl)benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(-c4cnc(-c5cccnc5)o4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H25ClF3N5O2/c1-36-9-11-37(12-10-36)17-20-4-6-21(14-23(20)28(30,31)32)35-26(38)18-5-7-24(29)22(13-18)25-16-34-27(39-25)19-3-2-8-33-15-19/h2-8,13-16H,9-12,17H2,1H3,(H,35,38)
InChIKeyJLLLKAVSYJDYJE-UHFFFAOYSA-N
XLogP6.08
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.99
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yl-1,3-oxazol-2-yl)benzamide
CID 134141181
4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)benzamide
CID 134142263
5-(4-Chlorophenyl)-2-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-1,3-oxazole bromide
CID 177651882
N-[(1S)-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[(2-fluoroacetyl)amino]butyl]-6-(dimethylamino)naphthalene-2-carboxamide
CID 175431525
N-[1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[(2-fluoroacetyl)amino]butyl]-6-(dimethylamino)naphthalene-2-carboxamide
CID 175431529
N-[4-[1-[3-(1,3-oxazol-5-yl)benzoyl]piperidin-4-yl]phenyl]-3-(trifluoromethyl)pyridine-2-carboxamide
CID 171681204
N-[4-[1-[3-(1,3-oxazol-5-yl)benzoyl]piperidin-4-yl]phenyl]-2-[6-(trifluoromethyl)-2-pyridinyl]acetamide
CID 171683324
N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-pyridin-3-yl-1,3-oxazole-2-carboxamide
CID 70933676
N-[(1S)-4-amino-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]butyl]-6-(dimethylamino)naphthalene-2-carboxamide
CID 167000422
N-[4-amino-1-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]butyl]-6-(dimethylamino)naphthalene-2-carboxamide
CID 170342299
5-chloro-2-methoxy-N-[4-[1-[3-(1,3-oxazol-5-yl)benzoyl]piperidin-4-yl]phenyl]pyridine-3-carboxamide
CID 171683853
5-(4-Chlorophenyl)-2-[1-[(3-methylphenyl)methyl]pyridin-1-ium-3-yl]-1,3-oxazole
CID 177639933

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-yl-1,3-oxazol-5-yl)benzamide?
The IUPAC name of 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-yl-1,3-oxazol-5-yl)benzamide (CID 134144809) is 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-yl-1,3-oxazol-5-yl)benzamide.
What is the SMILES notation for 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-yl-1,3-oxazol-5-yl)benzamide?
The canonical SMILES for 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-yl-1,3-oxazol-5-yl)benzamide is CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(-c4cnc(-c5cccnc5)o4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-yl-1,3-oxazol-5-yl)benzamide?
The InChIKey is JLLLKAVSYJDYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N5O2/c1-36-9-11-37(12-10-36)17-20-4-6-21(14-23(20)28(30,31)32)35-26(38)18-5-7-24(29)22(13-18)25-16-34-27(39-25)19-3-2-8-33-15-19/h2-8,13-16H,9-12,17H2,1H3,(H,35,38).
What are the key properties of 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-yl-1,3-oxazol-5-yl)benzamide?
4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-yl-1,3-oxazol-5-yl)benzamide has a molecular weight of 555.99 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-yl-1,3-oxazol-5-yl)benzamide is sourced from PubChem (CID 134144809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).