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

C28H25ClF3N5O2 — CID 134141181

IUPAC4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yl-1,3-oxazol-2-yl)benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(-c4nc(-c5cccnc5)co4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H25ClF3N5O2/c1-36-9-11-37(12-10-36)16-20-4-6-21(14-23(20)28(30,31)32)34-26(38)18-5-7-24(29)22(13-18)27-35-25(17-39-27)19-3-2-8-33-15-19/h2-8,13-15,17H,9-12,16H2,1H3,(H,34,38)
InChIKeyDZTUCIBICZEVSW-UHFFFAOYSA-N
MW555.99 g/mol
LogP6.08
Rot. Bonds6

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

4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yl-1,3-oxazol-2-yl)benzamide (PubChem CID 134141181) 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-(4-pyridin-3-yl-1,3-oxazol-2-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yl-1,3-oxazol-2-yl)benzamide
PubChem CID134141181
Molecular FormulaC28H25ClF3N5O2
Molecular Weight555.99 g/mol
Exact Mass555.16
IUPAC Name4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yl-1,3-oxazol-2-yl)benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(-c4nc(-c5cccnc5)co4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H25ClF3N5O2/c1-36-9-11-37(12-10-36)16-20-4-6-21(14-23(20)28(30,31)32)34-26(38)18-5-7-24(29)22(13-18)27-35-25(17-39-27)19-3-2-8-33-15-19/h2-8,13-15,17H,9-12,16H2,1H3,(H,34,38)
InChIKeyDZTUCIBICZEVSW-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-(2-pyridin-3-yl-1,3-oxazol-5-yl)benzamide
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US10167280, Example 39
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3-[4-chloro-3-(trifluoromethyl)phenyl]-N-{[2-(furan-2-yl)pyridin-3-yl]methyl}propanamide
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4-chloro-2-fluoro-N-[6-[2-methyl-5-(1,3-oxazol-2-yl)phenyl]-3-pyridinyl]benzamide
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2-chloro-N-(4-(4-(pyridin-4-yl)-5-(trifluoromethyl)oxazol-2-yl)phenyl)benzamide
CID 44548376
4-chloro-3-[2-[5-(2-methoxyethoxy)pyridin-3-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 123445672
4-[4-(2-tert-butyl-4-pyridinyl)-1,3-oxazol-2-yl]-3-chloro-N-(trifluoromethylsulfanyl)aniline
CID 134549672
Methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate
CID 134611170
[(3R)-4-[2-[4-(2-aminoethyl)-1,3-oxazol-5-yl]-6-(2-ethoxy-3-pyridinyl)-3-pyridinyl]-3-ethylpiperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 156736229
Methyl 4-[[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]acetyl]amino]-3-(1,3-oxazol-5-ylmethylamino)benzoate
CID 156856857

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yl-1,3-oxazol-2-yl)benzamide?
The IUPAC name of 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) is 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yl-1,3-oxazol-2-yl)benzamide.
What is the SMILES notation for 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yl-1,3-oxazol-2-yl)benzamide?
The canonical SMILES for 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yl-1,3-oxazol-2-yl)benzamide is CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(-c4nc(-c5cccnc5)co4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yl-1,3-oxazol-2-yl)benzamide?
The InChIKey is DZTUCIBICZEVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N5O2/c1-36-9-11-37(12-10-36)16-20-4-6-21(14-23(20)28(30,31)32)34-26(38)18-5-7-24(29)22(13-18)27-35-25(17-39-27)19-3-2-8-33-15-19/h2-8,13-15,17H,9-12,16H2,1H3,(H,34,38).
What are the key properties of 4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yl-1,3-oxazol-2-yl)benzamide?
4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yl-1,3-oxazol-2-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-(4-pyridin-3-yl-1,3-oxazol-2-yl)benzamide is sourced from PubChem (CID 134141181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).